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

C23H32O4 — CID 153371277

IUPAC(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
InChIInChI=1S/C23H32O4/c1-6-7-10-22(2,3)15-12-18(24)20-16-11-14(21(25)26)8-9-17(16)23(4,5)27-19(20)13-15/h8,12-13,16-17,24H,6-7,9-11H2,1-5H3,(H,25,26)/t16-,17-/m1/s1
InChIKeyAPUYEOSORNISKT-IAGOWNOFSA-N
MW372.51 g/mol
LogP5.54
Rot. Bonds5

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

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 153371277) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

Compound Name(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
PubChem CID153371277
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
InChIInChI=1S/C23H32O4/c1-6-7-10-22(2,3)15-12-18(24)20-16-11-14(21(25)26)8-9-17(16)23(4,5)27-19(20)13-15/h8,12-13,16-17,24H,6-7,9-11H2,1-5H3,(H,25,26)/t16-,17-/m1/s1
InChIKeyAPUYEOSORNISKT-IAGOWNOFSA-N
XLogP5.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]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
(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-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
(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
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
6,6-dimethyl-3-(2-methyloctan-2-yl)-9-(pyrrolidin-1-ylmethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
CID 69411821
(6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 159527689

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The IUPAC name of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 153371277) is (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.
What is the SMILES notation for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The canonical SMILES for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21.
What is the InChIKey of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
The InChIKey is APUYEOSORNISKT-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H32O4/c1-6-7-10-22(2,3)15-12-18(24)20-16-11-14(21(25)26)8-9-17(16)23(4,5)27-19(20)13-15/h8,12-13,16-17,24H,6-7,9-11H2,1-5H3,(H,25,26)/t16-,17-/m1/s1.
What are the key properties of (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 153371277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).