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

C20H32O3 — CID 162877431

IUPAC(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESC=C[C@@]1(CO)CC[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1
InChIInChI=1S/C20H32O3/c1-6-20(13-21)12-8-15-18(4)10-9-16(22)17(2,3)14(18)7-11-19(15,5)23-20/h6,14-15,21H,1,7-13H2,2-5H3/t14-,15-,18-,19+,20+/m1/s1
InChIKeyVGHBPRLIBBSXGG-LQQYDMKDSA-N
MW320.47 g/mol
LogP3.89
Rot. Bonds2

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

(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (PubChem CID 162877431) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.

Molecular Properties

Compound Name(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
PubChem CID162877431
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
SMILESC=C[C@@]1(CO)CC[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1
InChIInChI=1S/C20H32O3/c1-6-20(13-21)12-8-15-18(4)10-9-16(22)17(2,3)14(18)7-11-19(15,5)23-20/h6,14-15,21H,1,7-13H2,2-5H3/t14-,15-,18-,19+,20+/m1/s1
InChIKeyVGHBPRLIBBSXGG-LQQYDMKDSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The IUPAC name of (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one (CID 162877431) is (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one.
What is the SMILES notation for (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The canonical SMILES for (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is C=C[C@@]1(CO)CC[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1.
What is the InChIKey of (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
The InChIKey is VGHBPRLIBBSXGG-LQQYDMKDSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-20(13-21)12-8-15-18(4)10-9-16(22)17(2,3)14(18)7-11-19(15,5)23-20/h6,14-15,21H,1,7-13H2,2-5H3/t14-,15-,18-,19+,20+/m1/s1.
What are the key properties of (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one?
(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one has a molecular weight of 320.47 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one is sourced from PubChem (CID 162877431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).