8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

C20H32O3 — CID 78385497

IUPAC8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C1CCC2=C(CCC3C(C)(C(=O)O)CCCC23C)C1O
InChIInChI=1S/C20H32O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h12-13,16-17,21H,5-11H2,1-4H3,(H,22,23)
InChIKeySXGCIBIVJREBBY-UHFFFAOYSA-N
MW320.47 g/mol
LogP4.40
Rot. Bonds2

About 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid

8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid (PubChem CID 78385497) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
PubChem CID78385497
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid
SMILESCC(C)C1CCC2=C(CCC3C(C)(C(=O)O)CCCC23C)C1O
InChIInChI=1S/C20H32O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h12-13,16-17,21H,5-11H2,1-4H3,(H,22,23)
InChIKeySXGCIBIVJREBBY-UHFFFAOYSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aS,7S,8S,10aR)-7,8-dihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71525072
1,4a-dimethyl-5,6-di(propan-2-yl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 90068341
1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 16040
(5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropyl)-4,5,5a,7,8,9-hexahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
CID 14807396
11-hydroxy-2,6-dimethyl-12-propan-2-yl-15-oxatetracyclo[8.4.1.01,10.02,7]pentadecane-6-carboxylic acid
CID 163028251
(1R,4aS)-5-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 123277329
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 618154
(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 73330747
(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 3070413
1-[(3E,5aR,6R,9aS)-6,9a-dimethyl-3-(2-methylpropylidene)-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]ethanone
CID 14807434
[3-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 118654409
(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 66641649

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid (CID 78385497) is 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid is CC(C)C1CCC2=C(CCC3C(C)(C(=O)O)CCCC23C)C1O.
What is the InChIKey of 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is SXGCIBIVJREBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-12(2)13-6-8-15-14(17(13)21)7-9-16-19(15,3)10-5-11-20(16,4)18(22)23/h12-13,16-17,21H,5-11H2,1-4H3,(H,22,23).
What are the key properties of 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid?
8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,7,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 78385497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).