(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

C25H40O3 — CID 156558015

IUPAC(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
SMILESCCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIInChI=1S/C25H40O3/c1-6-7-8-9-10-13-24(2,3)17-14-21(27)23-19-16-18(26)11-12-20(19)25(4,5)28-22(23)15-17/h14-15,18-20,26-27H,6-13,16H2,1-5H3/t18-,19-,20-/m1/s1
InChIKeyCAUWOHCLYMCKTJ-VAMGGRTRSA-N
MW388.59 g/mol
LogP6.45
Rot. Bonds7

About (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol

(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol (PubChem CID 156558015) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol.

Molecular Properties

Compound Name(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
PubChem CID156558015
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol
SMILESCCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIInChI=1S/C25H40O3/c1-6-7-8-9-10-13-24(2,3)17-14-21(27)23-19-16-18(26)11-12-20(19)25(4,5)28-22(23)15-17/h14-15,18-20,26-27H,6-13,16H2,1-5H3/t18-,19-,20-/m1/s1
InChIKeyCAUWOHCLYMCKTJ-VAMGGRTRSA-N
XLogP6.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol?
The IUPAC name of (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) is (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol.
What is the SMILES notation for (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol?
The canonical SMILES for (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol is CCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21.
What is the InChIKey of (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol?
The InChIKey is CAUWOHCLYMCKTJ-VAMGGRTRSA-N. The full InChI is InChI=1S/C25H40O3/c1-6-7-8-9-10-13-24(2,3)17-14-21(27)23-19-16-18(26)11-12-20(19)25(4,5)28-22(23)15-17/h14-15,18-20,26-27H,6-13,16H2,1-5H3/t18-,19-,20-/m1/s1.
What are the key properties of (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol?
(6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol has a molecular weight of 388.59 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10aR)-6,6-dimethyl-3-(2-methylnonan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-1,9-diol is sourced from PubChem (CID 156558015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).