(1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

C20H30O3 — CID 162899054

IUPAC(1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CO)[C@@H](O)C(=O)C[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C20H30O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,10,14,16-17,21,23H,1,6-9,11-12H2,2-4H3/t14-,16-,17+,18+,19+,20+/m1/s1
InChIKeyWQBKMETWRPYYJT-QIXFSGBHSA-N
MW318.46 g/mol
LogP3.26
Rot. Bonds2

About (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

(1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (PubChem CID 162899054) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.

Molecular Properties

Compound Name(1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
PubChem CID162899054
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
SMILESC=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CO)[C@@H](O)C(=O)C[C@@]3(C)[C@@H]2CC1
InChIInChI=1S/C20H30O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,10,14,16-17,21,23H,1,6-9,11-12H2,2-4H3/t14-,16-,17+,18+,19+,20+/m1/s1
InChIKeyWQBKMETWRPYYJT-QIXFSGBHSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The IUPAC name of (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (CID 162899054) is (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.
What is the SMILES notation for (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The canonical SMILES for (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is C=C[C@]1(C)C=C2CC[C@H]3[C@](C)(CO)[C@@H](O)C(=O)C[C@@]3(C)[C@@H]2CC1.
What is the InChIKey of (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
The InChIKey is WQBKMETWRPYYJT-QIXFSGBHSA-N. The full InChI is InChI=1S/C20H30O3/c1-5-18(2)9-8-14-13(10-18)6-7-16-19(14,3)11-15(22)17(23)20(16,4)12-21/h5,10,14,16-17,21,23H,1,6-9,11-12H2,2-4H3/t14-,16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?
(1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one has a molecular weight of 318.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,4bR,7R,10aR)-7-ethenyl-2-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is sourced from PubChem (CID 162899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).