[(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate

C21H32O6 — CID 10407414

IUPAC[(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H]([C@H](O)C[C@@]2(C)O1)[C@@H](C)CC[C@@H]3OC(C)=O
InChIInChI=1S/C21H32O6/c1-7-18(4)11-15(24)21(25)19(5,27-18)10-14(23)17-12(2)8-9-16(20(17,21)6)26-13(3)22/h7,12,14,16-17,23,25H,1,8-11H2,2-6H3/t12-,14+,16-,17+,18-,19+,20-,21+/m0/s1
InChIKeyYPYKVSHYYIHGNH-HASSCPDXSA-N
MW380.48 g/mol
LogP2.16
Rot. Bonds2

About [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate

[(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate (PubChem CID 10407414) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate.

Molecular Properties

Compound Name[(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate
PubChem CID10407414
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name[(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate
SMILESC=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H]([C@H](O)C[C@@]2(C)O1)[C@@H](C)CC[C@@H]3OC(C)=O
InChIInChI=1S/C21H32O6/c1-7-18(4)11-15(24)21(25)19(5,27-18)10-14(23)17-12(2)8-9-16(20(17,21)6)26-13(3)22/h7,12,14,16-17,23,25H,1,8-11H2,2-6H3/t12-,14+,16-,17+,18-,19+,20-,21+/m0/s1
InChIKeyYPYKVSHYYIHGNH-HASSCPDXSA-N
XLogP2.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate?
The IUPAC name of [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate (CID 10407414) is [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate.
What is the SMILES notation for [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate?
The canonical SMILES for [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@]3(C)[C@@H]([C@H](O)C[C@@]2(C)O1)[C@@H](C)CC[C@@H]3OC(C)=O.
What is the InChIKey of [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate?
The InChIKey is YPYKVSHYYIHGNH-HASSCPDXSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-18(4)11-15(24)21(25)19(5,27-18)10-14(23)17-12(2)8-9-16(20(17,21)6)26-13(3)22/h7,12,14,16-17,23,25H,1,8-11H2,2-6H3/t12-,14+,16-,17+,18-,19+,20-,21+/m0/s1.
What are the key properties of [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate?
[(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate has a molecular weight of 380.48 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,6R,6aS,7S,10S,10aR,10bS)-3-ethenyl-6,10b-dihydroxy-3,4a,7,10a-tetramethyl-1-oxo-2,5,6,6a,7,8,9,10-octahydrobenzo[f]chromen-10-yl] acetate is sourced from PubChem (CID 10407414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).