(6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile

C23H31NO2 — CID 153371300

IUPAC(6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile
SMILESCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C#N)C[C@@H]21
InChIInChI=1S/C23H31NO2/c1-7-10-22(2,3)16-12-19(25-6)21-17-11-15(14-24)8-9-18(17)23(4,5)26-20(21)13-16/h8,12-13,17-18H,7,9-11H2,1-6H3/t17-,18-/m1/s1
InChIKeyAEADAWWQGWGZQP-QZTJIDSGSA-N
MW353.51 g/mol
LogP5.89
Rot. Bonds4

About (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile

(6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile (PubChem CID 153371300) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile.

Molecular Properties

Compound Name(6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile
PubChem CID153371300
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile
SMILESCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C#N)C[C@@H]21
InChIInChI=1S/C23H31NO2/c1-7-10-22(2,3)16-12-19(25-6)21-17-11-15(14-24)8-9-18(17)23(4,5)26-20(21)13-16/h8,12-13,17-18H,7,9-11H2,1-6H3/t17-,18-/m1/s1
InChIKeyAEADAWWQGWGZQP-QZTJIDSGSA-N
XLogP5.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(6aR,10aR)-9-cyano-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 151625140
(3-tert-butyl-9-cyano-6,6-dimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl) acetate
CID 153371306
(6aR,9S,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylheptan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-ol
CID 11660778
[(6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 10670215
1-[tert-butyl(dimethyl)silyl]oxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 85285312
[(6aR,10aR)-6,6,9-trimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] diethyl phosphate
CID 10720372
methyl (6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylate
CID 15000089
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
methyl 7-[(6aR)-1-(2,2-dimethylpropanoyloxy)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctanoate
CID 153371167
(6aR,10aR)-1-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxamide
CID 159527689
6,6-dimethyl-1-methylphosphanyloxy-3-(8,8,8-trifluoro-2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
CID 156750500

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile?
The IUPAC name of (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile (CID 153371300) is (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile.
What is the SMILES notation for (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile?
The canonical SMILES for (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile is CCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C#N)C[C@@H]21.
What is the InChIKey of (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile?
The InChIKey is AEADAWWQGWGZQP-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H31NO2/c1-7-10-22(2,3)16-12-19(25-6)21-17-11-15(14-24)8-9-18(17)23(4,5)26-20(21)13-16/h8,12-13,17-18H,7,9-11H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile?
(6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile has a molecular weight of 353.51 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-1-methoxy-6,6-dimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carbonitrile is sourced from PubChem (CID 153371300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).