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

C22H34O5 — CID 14262709

IUPAC[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
SMILESC=C[C@]1(C)CC[C@H]2[C@]3(C)[C@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]3CC(=O)[C@]2(C)O1
InChIInChI=1S/C22H34O5/c1-8-20(5)10-9-14-21(6)15(11-17(25)22(14,7)27-20)19(3,4)18(12-16(21)24)26-13(2)23/h8,14-16,18,24H,1,9-12H2,2-7H3/t14-,15+,16+,18-,20+,21-,22+/m0/s1
InChIKeySXRBHYPRWFCQIS-UFLJLORGSA-N
MW378.51 g/mol
LogP3.43
Rot. Bonds2

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

[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate (PubChem CID 14262709) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
PubChem CID14262709
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate
SMILESC=C[C@]1(C)CC[C@H]2[C@]3(C)[C@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]3CC(=O)[C@]2(C)O1
InChIInChI=1S/C22H34O5/c1-8-20(5)10-9-14-21(6)15(11-17(25)22(14,7)27-20)19(3,4)18(12-16(21)24)26-13(2)23/h8,14-16,18,24H,1,9-12H2,2-7H3/t14-,15+,16+,18-,20+,21-,22+/m0/s1
InChIKeySXRBHYPRWFCQIS-UFLJLORGSA-N
XLogP3.43
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(3R,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-2,5-dioxo-6,6a,8,9,10,10b-hexahydro-1H-benzo[f]chromen-8-yl] acetate
CID 14262739
(3-ethenyl-8-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-5-yl) acetate
CID 14108801
[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
[(2R,3S,4aS,6aR,8R,10aR,10bS)-2-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-yl] acetate
CID 162857863
3-ethenyl-3,4a,7,7,10a-pentamethyl-2,6,6a,10b-tetrahydro-1H-benzo[f]chromene-5,8-dione
CID 75250968
[(3R,4aS,5S,6aS,10S,10aS,10bR)-10-amino-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-5-yl] acetate
CID 10926937
[(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate
CID 11726060
[(3R,4aR,6aS,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-8-yl] 3-(dimethylamino)propanoate;hydrochloride
CID 67580181
(4aR,8S,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 91748730
(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11483610
(3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11370235
(3R,4aR,6aR,8R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 162998852

Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate?
The IUPAC name of [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate (CID 14262709) is [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate.
What is the SMILES notation for [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate?
The canonical SMILES for [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate is C=C[C@]1(C)CC[C@H]2[C@]3(C)[C@H](O)C[C@H](OC(C)=O)C(C)(C)[C@H]3CC(=O)[C@]2(C)O1.
What is the InChIKey of [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate?
The InChIKey is SXRBHYPRWFCQIS-UFLJLORGSA-N. The full InChI is InChI=1S/C22H34O5/c1-8-20(5)10-9-14-21(6)15(11-17(25)22(14,7)27-20)19(3,4)18(12-16(21)24)26-13(2)23/h8,14-16,18,24H,1,9-12H2,2-7H3/t14-,15+,16+,18-,20+,21-,22+/m0/s1.
What are the key properties of [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate?
[(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6aR,8S,10R,10aR,10bS)-3-ethenyl-10-hydroxy-3,4a,7,7,10a-pentamethyl-5-oxo-1,2,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-8-yl] acetate is sourced from PubChem (CID 14262709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).