[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate

C27H37NO3 — CID 151625140

IUPAC[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
SMILESCCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C#N)C[C@@H]21
InChIInChI=1S/C27H37NO3/c1-7-8-9-10-13-26(3,4)20-15-23(30-18(2)29)25-21-14-19(17-28)11-12-22(21)27(5,6)31-24(25)16-20/h11,15-16,21-22H,7-10,12-14H2,1-6H3/t21-,22-/m1/s1
InChIKeyQPIHNGDXAOPEEI-FGZHOGPDSA-N
MW423.60 g/mol
LogP6.97
Rot. Bonds7

About [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate

[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate (PubChem CID 151625140) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate.

Molecular Properties

Compound Name[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
PubChem CID151625140
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
SMILESCCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C#N)C[C@@H]21
InChIInChI=1S/C27H37NO3/c1-7-8-9-10-13-26(3,4)20-15-23(30-18(2)29)25-21-14-19(17-28)11-12-22(21)27(5,6)31-24(25)16-20/h11,15-16,21-22H,7-10,12-14H2,1-6H3/t21-,22-/m1/s1
InChIKeyQPIHNGDXAOPEEI-FGZHOGPDSA-N
XLogP6.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?
The IUPAC name of [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate (CID 151625140) is [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate.
What is the SMILES notation for [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?
The canonical SMILES for [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate is CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C#N)C[C@@H]21.
What is the InChIKey of [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?
The InChIKey is QPIHNGDXAOPEEI-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H37NO3/c1-7-8-9-10-13-26(3,4)20-15-23(30-18(2)29)25-21-14-19(17-28)11-12-22(21)27(5,6)31-24(25)16-20/h11,15-16,21-22H,7-10,12-14H2,1-6H3/t21-,22-/m1/s1.
What are the key properties of [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate?
[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate has a molecular weight of 423.60 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate is sourced from PubChem (CID 151625140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).