(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride

C59H90ClNO9 — CID 161013015

IUPAC(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)CC3CC(O)C3)C[C@@H]21.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21.[Cl-].[NH3+]C1CC(O)C1
InChIInChI=1S/C30H44O4.C25H36O4.C4H9NO.ClH/c1-6-7-8-9-12-29(2,3)21-17-26(33)28-23-16-20(25(32)15-19-13-22(31)14-19)10-11-24(23)30(4,5)34-27(28)18-21;1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17;5-3-1-4(6)2-3;/h10,17-19,22-24,31,33H,6-9,11-16H2,1-5H3;10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28);3-4,6H,1-2,5H2;1H/t19?,22?,23-,24-;18-,19-;;/m11../s1
InChIKeyQWDQWGBILDHALF-TYNYNAMFSA-N
MW992.82 g/mol
LogP9.03
Rot. Bonds16

About (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride (PubChem CID 161013015) has the molecular formula C59H90ClNO9 and a molecular weight of 992.82 g/mol. Its IUPAC name is (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride.

Molecular Properties

Compound Name(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride
PubChem CID161013015
Molecular FormulaC59H90ClNO9
Molecular Weight992.82 g/mol
Exact Mass991.63
IUPAC Name(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)CC3CC(O)C3)C[C@@H]21.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21.[Cl-].[NH3+]C1CC(O)C1
InChIInChI=1S/C30H44O4.C25H36O4.C4H9NO.ClH/c1-6-7-8-9-12-29(2,3)21-17-26(33)28-23-16-20(25(32)15-19-13-22(31)14-19)10-11-24(23)30(4,5)34-27(28)18-21;1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17;5-3-1-4(6)2-3;/h10,17-19,22-24,31,33H,6-9,11-16H2,1-5H3;10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28);3-4,6H,1-2,5H2;1H/t19?,22?,23-,24-;18-,19-;;/m11../s1
InChIKeyQWDQWGBILDHALF-TYNYNAMFSA-N
XLogP9.03
TPSA181.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.82
LogP ≤ 59.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride with MolForge

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Related Compounds

1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone
CID 158692436
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]hexan-1-one
CID 159687094
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089
3-[[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonyl]amino]propanoic acid
CID 158367496
(4S)-1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-4,5-dihydroxypentan-1-one
CID 158219175
(6aR,10aR)-N-(1,3-dihydroxypropan-2-yl)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 158367498
(6aR,10aR)-1-hydroxy-N-(4-hydroxybutan-2-yl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 153371254
(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371219
2,3-dihydroxypropyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 153371168
(6aR,10aR)-9-(cyclopropylmethylsulfonyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 158667384
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride?
The IUPAC name of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride (CID 161013015) is (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride.
What is the SMILES notation for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride?
The canonical SMILES for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)CC3CC(O)C3)C[C@@H]21.CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21.[Cl-].[NH3+]C1CC(O)C1.
What is the InChIKey of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride?
The InChIKey is QWDQWGBILDHALF-TYNYNAMFSA-N. The full InChI is InChI=1S/C30H44O4.C25H36O4.C4H9NO.ClH/c1-6-7-8-9-12-29(2,3)21-17-26(33)28-23-16-20(25(32)15-19-13-22(31)14-19)10-11-24(23)30(4,5)34-27(28)18-21;1-6-7-8-9-12-24(2,3)17-14-20(26)22-18-13-16(23(27)28)10-11-19(18)25(4,5)29-21(22)15-17;5-3-1-4(6)2-3;/h10,17-19,22-24,31,33H,6-9,11-16H2,1-5H3;10,14-15,18-19,26H,6-9,11-13H2,1-5H3,(H,27,28);3-4,6H,1-2,5H2;1H/t19?,22?,23-,24-;18-,19-;;/m11../s1.
What are the key properties of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride?
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride has a molecular weight of 992.82 g/mol, XLogP of 9.03, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid;1-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-9-yl]-2-(3-hydroxycyclobutyl)ethanone;(3-hydroxycyclobutyl)azanium;chloride is sourced from PubChem (CID 161013015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).