(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C25H35ClO4 — CID 153371219

IUPAC(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCCCC(C)(C)c1cc2c(c(O)c1Cl)[C@@H]1CC(C(=O)O)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C25H35ClO4/c1-6-7-8-9-12-24(2,3)18-14-19-20(22(27)21(18)26)16-13-15(23(28)29)10-11-17(16)25(4,5)30-19/h10,14,16-17,27H,6-9,11-13H2,1-5H3,(H,28,29)/t16-,17-/m1/s1
InChIKeyDQENSJRKZAGYFR-IAGOWNOFSA-N
MW435.00 g/mol
LogP6.97
Rot. Bonds7

About (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 153371219) has the molecular formula C25H35ClO4 and a molecular weight of 435.00 g/mol. Its IUPAC name is (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID153371219
Molecular FormulaC25H35ClO4
Molecular Weight435.00 g/mol
Exact Mass434.22
IUPAC Name(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCCCC(C)(C)c1cc2c(c(O)c1Cl)[C@@H]1CC(C(=O)O)=CC[C@H]1C(C)(C)O2
InChIInChI=1S/C25H35ClO4/c1-6-7-8-9-12-24(2,3)18-14-19-20(22(27)21(18)26)16-13-15(23(28)29)10-11-17(16)25(4,5)30-19/h10,14,16-17,27H,6-9,11-13H2,1-5H3,(H,28,29)/t16-,17-/m1/s1
InChIKeyDQENSJRKZAGYFR-IAGOWNOFSA-N
XLogP6.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.00
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
(6aR,10aR)-2,4-difluoro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 147779323
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
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
(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
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
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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The IUPAC name of (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) is (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The canonical SMILES for (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CCCCCCC(C)(C)c1cc2c(c(O)c1Cl)[C@@H]1CC(C(=O)O)=CC[C@H]1C(C)(C)O2.
What is the InChIKey of (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The InChIKey is DQENSJRKZAGYFR-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H35ClO4/c1-6-7-8-9-12-24(2,3)18-14-19-20(22(27)21(18)26)16-13-15(23(28)29)10-11-17(16)25(4,5)30-19/h10,14,16-17,27H,6-9,11-13H2,1-5H3,(H,28,29)/t16-,17-/m1/s1.
What are the key properties of (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
(6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 435.00 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-2-chloro-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 153371219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).