(1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid

C20H30O4 — CID 10592847

IUPAC(1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@@]1(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]21C
InChIInChI=1S/C20H30O4/c1-5-13-12(2)6-7-15-14(13)8-11-20(24)18(15,3)10-9-16(21)19(20,4)17(22)23/h5,13-16,21,24H,1-2,6-11H2,3-4H3,(H,22,23)/t13-,14-,15-,16+,18+,19+,20-/m0/s1
InChIKeyGZPZXZUSDUMPJQ-AAAYVJRRSA-N
MW334.46 g/mol
LogP3.15
Rot. Bonds2

About (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid

(1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid (PubChem CID 10592847) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid
PubChem CID10592847
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid
SMILESC=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@@]1(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]21C
InChIInChI=1S/C20H30O4/c1-5-13-12(2)6-7-15-14(13)8-11-20(24)18(15,3)10-9-16(21)19(20,4)17(22)23/h5,13-16,21,24H,1-2,6-11H2,3-4H3,(H,22,23)/t13-,14-,15-,16+,18+,19+,20-/m0/s1
InChIKeyGZPZXZUSDUMPJQ-AAAYVJRRSA-N
XLogP3.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid (CID 10592847) is (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid is C=C[C@H]1C(=C)CC[C@H]2[C@H]1CC[C@@]1(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]21C.
What is the InChIKey of (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid?
The InChIKey is GZPZXZUSDUMPJQ-AAAYVJRRSA-N. The full InChI is InChI=1S/C20H30O4/c1-5-13-12(2)6-7-15-14(13)8-11-20(24)18(15,3)10-9-16(21)19(20,4)17(22)23/h5,13-16,21,24H,1-2,6-11H2,3-4H3,(H,22,23)/t13-,14-,15-,16+,18+,19+,20-/m0/s1.
What are the key properties of (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid?
(1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,4bS,8R,8aR,10aS)-8-ethenyl-2,10a-dihydroxy-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,8a,9,10-decahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 10592847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).