(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene

C20H34O2 — CID 163029782

IUPAC(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
SMILESCC1(C)CCC[C@@]2(C)[C@H]3CC[C@](C)([C@H]4CO4)O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O2/c1-17(2)9-6-10-18(3)14(17)7-11-19(4)15(18)8-12-20(5,22-19)16-13-21-16/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18+,19-,20+/m0/s1
InChIKeyVJABWLFIOAQKCJ-QBCCGUPOSA-N
MW306.49 g/mol
LogP4.96
Rot. Bonds1

About (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene

(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene (PubChem CID 163029782) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene.

Molecular Properties

Compound Name(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
PubChem CID163029782
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
SMILESCC1(C)CCC[C@@]2(C)[C@H]3CC[C@](C)([C@H]4CO4)O[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C20H34O2/c1-17(2)9-6-10-18(3)14(17)7-11-19(4)15(18)8-12-20(5,22-19)16-13-21-16/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18+,19-,20+/m0/s1
InChIKeyVJABWLFIOAQKCJ-QBCCGUPOSA-N
XLogP4.96
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene with MolForge

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Related Compounds

Borjatriol
CID 162690
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethanol
CID 14830291
(1R,2R,8aS)-1-[(3R)-3-hydroxy-3-(oxiran-2-yl)butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11450178
(1R,2R,4aS,8aS)-1-[(3S)-3-hydroxy-3-[(2R)-oxiran-2-yl]butyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11873210
Excoecarin A
CID 177378
Excoecarin B
CID 177379
(3R,4aS,6aS,8R,10aR,10bS)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 21637175
(1R)-1-[(3R,4aS,6aS,7S,10aR,10bS)-7-(hydroxymethyl)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
CID 101289609
(1R)-1-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
CID 101682563
(1S)-1-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]ethane-1,2-diol
CID 102014645
(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 102532600
(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2S)-oxiran-2-yl]-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 102532601

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene?
The IUPAC name of (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene (CID 163029782) is (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene.
What is the SMILES notation for (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene?
The canonical SMILES for (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene is CC1(C)CCC[C@@]2(C)[C@H]3CC[C@](C)([C@H]4CO4)O[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene?
The InChIKey is VJABWLFIOAQKCJ-QBCCGUPOSA-N. The full InChI is InChI=1S/C20H34O2/c1-17(2)9-6-10-18(3)14(17)7-11-19(4)15(18)8-12-20(5,22-19)16-13-21-16/h14-16H,6-13H2,1-5H3/t14-,15+,16+,18+,19-,20+/m0/s1.
What are the key properties of (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene?
(3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene has a molecular weight of 306.49 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6aS,10aR,10bR)-3,4a,7,7,10a-pentamethyl-3-[(2R)-oxiran-2-yl]-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene is sourced from PubChem (CID 163029782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).