4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile

C18H27NO3 — CID 70616760

IUPAC4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile
SMILESCC12CCC3(O)OC(CCCC#N)CCC3C1CCCC2=O
InChIInChI=1S/C18H27NO3/c1-17-10-11-18(21)15(14(17)6-4-7-16(17)20)9-8-13(22-18)5-2-3-12-19/h13-15,21H,2-11H2,1H3
InChIKeyDPHAOEPVDZXPDG-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.33
Rot. Bonds3

About 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile

4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile (PubChem CID 70616760) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile.

Molecular Properties

Compound Name4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile
PubChem CID70616760
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile
SMILESCC12CCC3(O)OC(CCCC#N)CCC3C1CCCC2=O
InChIInChI=1S/C18H27NO3/c1-17-10-11-18(21)15(14(17)6-4-7-16(17)20)9-8-13(22-18)5-2-3-12-19/h13-15,21H,2-11H2,1H3
InChIKeyDPHAOEPVDZXPDG-UHFFFAOYSA-N
XLogP3.33
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile?
The IUPAC name of 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile (CID 70616760) is 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile.
What is the SMILES notation for 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile?
The canonical SMILES for 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile is CC12CCC3(O)OC(CCCC#N)CCC3C1CCCC2=O.
What is the InChIKey of 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile?
The InChIKey is DPHAOEPVDZXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-17-10-11-18(21)15(14(17)6-4-7-16(17)20)9-8-13(22-18)5-2-3-12-19/h13-15,21H,2-11H2,1H3.
What are the key properties of 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile?
4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile has a molecular weight of 305.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4a-hydroxy-6a-methyl-7-oxo-1,2,3,5,6,8,9,10,10a,10b-decahydrobenzo[f]chromen-3-yl)butanenitrile is sourced from PubChem (CID 70616760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).