(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid

C20H26O4 — CID 101257727

IUPAC(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1C=C2
InChIInChI=1S/C20H26O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h6-7,10-11,14,21-22H,5,8-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
InChIKeyFLIWYLVYBBWQTL-VBKZILBWSA-N
MW330.42 g/mol
LogP4.40
Rot. Bonds2

About (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid

(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid (PubChem CID 101257727) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
PubChem CID101257727
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid
SMILESCC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1C=C2
InChIInChI=1S/C20H26O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h6-7,10-11,14,21-22H,5,8-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1
InChIKeyFLIWYLVYBBWQTL-VBKZILBWSA-N
XLogP4.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid;molecular iodine
CID 158310073
(4bS)-3-methoxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-4-ol
CID 5319391
methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
CID 155523182
5-acetyloxy-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid
CID 14314747
methyl (4aS,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
CID 162996819
(4aS,10aS)-5,6-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
CID 15786128
(4aR)-5,8-dihydroxy-1-methyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1,4a-dicarboxylic acid
CID 25188658
cyclohexa-3,5-diene-1,2-dione;(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 21140758
1-[2-hydroxy-3,6-di(propan-2-yl)phenyl]cyclobutane-1-carboxylic acid
CID 117442710
acetic acid;(4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-2-ol
CID 170851321
(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890
(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
CID 50905108

Frequently Asked Questions

What is the IUPAC name of (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid?
The IUPAC name of (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid (CID 101257727) is (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid.
What is the SMILES notation for (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid?
The canonical SMILES for (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid is CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1C=C2.
What is the InChIKey of (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid?
The InChIKey is FLIWYLVYBBWQTL-VBKZILBWSA-N. The full InChI is InChI=1S/C20H26O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h6-7,10-11,14,21-22H,5,8-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1.
What are the key properties of (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid?
(4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid has a molecular weight of 330.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-4a-carboxylic acid is sourced from PubChem (CID 101257727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).