9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

C23H34O3 — CID 168846263

IUPAC9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(CO)=CC21
InChIInChI=1S/C23H34O3/c1-6-7-10-22(2,3)16-12-19(25)21-17-11-15(14-24)8-9-18(17)23(4,5)26-20(21)13-16/h11-13,17-18,24-25H,6-10,14H2,1-5H3
InChIKeyPKYKMULXTLRJDW-UHFFFAOYSA-N
MW358.52 g/mol
LogP5.44
Rot. Bonds5

About 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol

9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (PubChem CID 168846263) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
PubChem CID168846263
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
SMILESCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(CO)=CC21
InChIInChI=1S/C23H34O3/c1-6-7-10-22(2,3)16-12-19(25)21-17-11-15(14-24)8-9-18(17)23(4,5)26-20(21)13-16/h11-13,17-18,24-25H,6-10,14H2,1-5H3
InChIKeyPKYKMULXTLRJDW-UHFFFAOYSA-N
XLogP5.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol with MolForge

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Related Compounds

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carbaldehyde
CID 14465379
(6aR,11aR)-6,6,10-trimethyl-3-(2-methyloctan-2-yl)-7,8,9,11a-tetrahydro-6aH-cyclohepta[c]chromen-1-ol
CID 22807631
9-(hydroxymethyl)-6,6-dimethyl-3-prop-2-enyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 70599050
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-(2,2,3,3,3-pentadeuteriopropyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 102320335
[7-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-3-yl]-7-methyloctyl] nitrate
CID 118620547
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
CID 156558015
(6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
CID 44581105
(6aS,10aR)-9-amino-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 70590818
[(6aR,9R,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620338
[1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl] nitrate
CID 118620339
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
CID 153371277
3-heptyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
CID 78411013

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The IUPAC name of 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (CID 168846263) is 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The canonical SMILES for 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is CCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(CO)=CC21.
What is the InChIKey of 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
The InChIKey is PKYKMULXTLRJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O3/c1-6-7-10-22(2,3)16-12-19(25)21-17-11-15(14-24)8-9-18(17)23(4,5)26-20(21)13-16/h11-13,17-18,24-25H,6-10,14H2,1-5H3.
What are the key properties of 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol?
9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol has a molecular weight of 358.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-6,6-dimethyl-3-(2-methylhexan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 168846263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).