(1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C20H26O3 — CID 162817975

IUPAC(1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC=C(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)C[C@H](O)C[C@]21C
InChIInChI=1S/C20H26O3/c1-12(2)13-5-7-16-14(9-13)6-8-17-19(16,3)10-15(21)11-20(17,4)18(22)23/h5,7,9,15,17,21H,1,6,8,10-11H2,2-4H3,(H,22,23)/t15-,17-,19-,20-/m1/s1
InChIKeyPOJDCRLKFHLPDK-RARDXLECSA-N
MW314.43 g/mol
LogP3.79
Rot. Bonds2

About (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 162817975) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID162817975
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC=C(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)C[C@H](O)C[C@]21C
InChIInChI=1S/C20H26O3/c1-12(2)13-5-7-16-14(9-13)6-8-17-19(16,3)10-15(21)11-20(17,4)18(22)23/h5,7,9,15,17,21H,1,6,8,10-11H2,2-4H3,(H,22,23)/t15-,17-,19-,20-/m1/s1
InChIKeyPOJDCRLKFHLPDK-RARDXLECSA-N
XLogP3.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 73330747
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 157270772
1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-3-ol
CID 162876282
1,4a-dimethyl-7-(2-methylpropanoyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11484239
bis(7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide);acetyl chloride;1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;methane;phosphane;hydrate
CID 162050238
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
(1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580735
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;(1S)-2-amino-1-phenylethanol
CID 24806142
(1R,4aS)-6-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 141365677
(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 3070413

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 162817975) is (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C=C(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)C[C@H](O)C[C@]21C.
What is the InChIKey of (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is POJDCRLKFHLPDK-RARDXLECSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(2)13-5-7-16-14(9-13)6-8-17-19(16,3)10-15(21)11-20(17,4)18(22)23/h5,7,9,15,17,21H,1,6,8,10-11H2,2-4H3,(H,22,23)/t15-,17-,19-,20-/m1/s1.
What are the key properties of (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 314.43 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4aS,10aR)-3-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 162817975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).