(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid

C23H36O5 — CID 102192518

IUPAC(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid
SMILESCC(C)[C@@]12C=C3C(C[C@@H]1OC(C)(C)O2)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1C[C@H]3O
InChIInChI=1S/C23H36O5/c1-13(2)23-12-14-15(10-18(23)27-20(3,4)28-23)21(5)8-7-9-22(6,19(25)26)17(21)11-16(14)24/h12-13,15-18,24H,7-11H2,1-6H3,(H,25,26)/t15?,16-,17?,18+,21-,22-,23+/m1/s1
InChIKeyXVQABXWHRIIOBL-OFHWRWSYSA-N
MW392.54 g/mol
LogP4.14
Rot. Bonds2

About (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid

(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid (PubChem CID 102192518) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid
PubChem CID102192518
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid
SMILESCC(C)[C@@]12C=C3C(C[C@@H]1OC(C)(C)O2)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1C[C@H]3O
InChIInChI=1S/C23H36O5/c1-13(2)23-12-14-15(10-18(23)27-20(3,4)28-23)21(5)8-7-9-22(6,19(25)26)17(21)11-16(14)24/h12-13,15-18,24H,7-11H2,1-6H3,(H,25,26)/t15?,16-,17?,18+,21-,22-,23+/m1/s1
InChIKeyXVQABXWHRIIOBL-OFHWRWSYSA-N
XLogP4.14
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid with MolForge

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Related Compounds

(1R,4aR,6S,7R,9R,10aR)-6,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71578078
9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 162919387
(1R,3R,4aR,5S,8aS)-3-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1,5-dicarboxylic acid
CID 71545926
methyl (1R,4aR,4bR,7S,9R,10aR)-7-ethoxy-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 12047559
(1S,4aS,5R,7S,8aR)-5-(carboxymethyl)-7-hydroxy-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 163091945
6,10-dimethyl-14-propan-2-yl-2,15-dioxapentacyclo[9.5.0.01,3.05,10.014,16]hexadecane-6-carboxylic acid
CID 78297548
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
CID 102239715
(1S,4aS,9S,10aR)-7,9-dihydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 25156901
(1S,4aS,9S,10aS)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 26079770
(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 124871204
(1R,4aS,9S,10aR)-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 13370052
(1R,4aS,4bR,7S,10aR)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 26080058

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid?
The IUPAC name of (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid (CID 102192518) is (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid.
What is the SMILES notation for (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid?
The canonical SMILES for (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid is CC(C)[C@@]12C=C3C(C[C@@H]1OC(C)(C)O2)[C@@]1(C)CCC[C@@](C)(C(=O)O)C1C[C@H]3O.
What is the InChIKey of (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid?
The InChIKey is XVQABXWHRIIOBL-OFHWRWSYSA-N. The full InChI is InChI=1S/C23H36O5/c1-13(2)23-12-14-15(10-18(23)27-20(3,4)28-23)21(5)8-7-9-22(6,19(25)26)17(21)11-16(14)24/h12-13,15-18,24H,7-11H2,1-6H3,(H,25,26)/t15?,16-,17?,18+,21-,22-,23+/m1/s1.
What are the key properties of (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid?
(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid has a molecular weight of 392.54 g/mol, XLogP of 4.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid is sourced from PubChem (CID 102192518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).