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

C15H22O3 — CID 139590439

IUPAC(4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one
SMILESC[C@@]1(O)CC[C@@H]2[C@H]3C(=O)CCO[C@@]3(C)C=C[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(17)6-4-11-10(9-14)3-7-15(2)13(11)12(16)5-8-18-15/h3,7,10-11,13,17H,4-6,8-9H2,1-2H3/t10-,11-,13-,14+,15-/m0/s1
InChIKeyYBLKAJOTCRDLGS-RCZQDCHWSA-N
MW250.34 g/mol
LogP2.09
Rot. Bonds

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

(4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one (PubChem CID 139590439) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one.

Molecular Properties

Compound Name(4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one
PubChem CID139590439
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one
SMILESC[C@@]1(O)CC[C@@H]2[C@H]3C(=O)CCO[C@@]3(C)C=C[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(17)6-4-11-10(9-14)3-7-15(2)13(11)12(16)5-8-18-15/h3,7,10-11,13,17H,4-6,8-9H2,1-2H3/t10-,11-,13-,14+,15-/m0/s1
InChIKeyYBLKAJOTCRDLGS-RCZQDCHWSA-N
XLogP2.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Libertalide E
CID 139589850
Stereumin D
CID 101855159
Libertalide C
CID 139589848
Peaurantiogriseol C
CID 139588090
Peaurantiogriseol E
CID 139588522
Isoversiol A
CID 139589745
Isoversiol E
CID 139589749
Zosteropenilline A
CID 139590437
Zosteropenilline B
CID 139590438
Zosteropenilline D
CID 139590440
Zosteropenilline G
CID 139590443
1-Methoxybicyclo(2.2.2)oct-5-en-2-yl methyl ketone
CID 117251

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one?
The IUPAC name of (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one (CID 139590439) is (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one.
What is the SMILES notation for (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one?
The canonical SMILES for (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one is C[C@@]1(O)CC[C@@H]2[C@H]3C(=O)CCO[C@@]3(C)C=C[C@H]2C1.
What is the InChIKey of (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one?
The InChIKey is YBLKAJOTCRDLGS-RCZQDCHWSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(17)6-4-11-10(9-14)3-7-15(2)13(11)12(16)5-8-18-15/h3,7,10-11,13,17H,4-6,8-9H2,1-2H3/t10-,11-,13-,14+,15-/m0/s1.
What are the key properties of (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one?
(4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,8R,10aS,10bR)-8-hydroxy-4a,8-dimethyl-2,3,6a,7,9,10,10a,10b-octahydrobenzo[f]chromen-1-one is sourced from PubChem (CID 139590439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).