1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile

C23H29NO2 — CID 11653233

IUPAC1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCCC3)cc1OC2(C)C
InChIInChI=1S/C23H29NO2/c1-15-7-8-18-17(11-15)21-19(25)12-16(13-20(21)26-22(18,2)3)23(14-24)9-5-4-6-10-23/h7,12-13,17-18,25H,4-6,8-11H2,1-3H3/t17-,18-/m1/s1
InChIKeyUWAOGXSDWOGLKG-QZTJIDSGSA-N
MW351.49 g/mol
LogP5.73
Rot. Bonds1

About 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile

1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile (PubChem CID 11653233) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile
PubChem CID11653233
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile
SMILESCC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCCC3)cc1OC2(C)C
InChIInChI=1S/C23H29NO2/c1-15-7-8-18-17(11-15)21-19(25)12-16(13-20(21)26-22(18,2)3)23(14-24)9-5-4-6-10-23/h7,12-13,17-18,25H,4-6,8-11H2,1-3H3/t17-,18-/m1/s1
InChIKeyUWAOGXSDWOGLKG-QZTJIDSGSA-N
XLogP5.73
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile (CID 11653233) is 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile is CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCCC3)cc1OC2(C)C.
What is the InChIKey of 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile?
The InChIKey is UWAOGXSDWOGLKG-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H29NO2/c1-15-7-8-18-17(11-15)21-19(25)12-16(13-20(21)26-22(18,2)3)23(14-24)9-5-4-6-10-23/h7,12-13,17-18,25H,4-6,8-11H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile?
1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile has a molecular weight of 351.49 g/mol, XLogP of 5.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 11653233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).