(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one

C20H32O4 — CID 100916664

IUPAC(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C20H32O4/c1-6-17(2)11-13(22)16-18(3)9-8-15(23)19(4,12-21)14(18)7-10-20(16,5)24-17/h6,14-16,21,23H,1,7-12H2,2-5H3/t14-,15+,16-,17+,18+,19+,20-/m1/s1
InChIKeySMYMMPKWVTWVFB-JUSAMEGKSA-N
MW336.47 g/mol
LogP2.87
Rot. Bonds2

About (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one

(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one (PubChem CID 100916664) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
PubChem CID100916664
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@@]2(C)O1
InChIInChI=1S/C20H32O4/c1-6-17(2)11-13(22)16-18(3)9-8-15(23)19(4,12-21)14(18)7-10-20(16,5)24-17/h6,14-16,21,23H,1,7-12H2,2-5H3/t14-,15+,16-,17+,18+,19+,20-/m1/s1
InChIKeySMYMMPKWVTWVFB-JUSAMEGKSA-N
XLogP2.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one?
The IUPAC name of (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one (CID 100916664) is (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one?
The canonical SMILES for (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one is C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@@H]3CC[C@@]2(C)O1.
What is the InChIKey of (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one?
The InChIKey is SMYMMPKWVTWVFB-JUSAMEGKSA-N. The full InChI is InChI=1S/C20H32O4/c1-6-17(2)11-13(22)16-18(3)9-8-15(23)19(4,12-21)14(18)7-10-20(16,5)24-17/h6,14-16,21,23H,1,7-12H2,2-5H3/t14-,15+,16-,17+,18+,19+,20-/m1/s1.
What are the key properties of (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one?
(3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one has a molecular weight of 336.47 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,6aR,7R,8S,10aS,10bR)-3-ethenyl-8-hydroxy-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 100916664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).