(6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol

C25H39FO3 — CID 71195802

IUPAC(6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)C1=CC2OC(C)(CF)[C@H]3CC=C(CO)CC3[C@@H]2C(O)=C1
InChIInChI=1S/C25H39FO3/c1-5-6-7-8-11-24(2,3)18-13-21(28)23-19-12-17(15-27)9-10-20(19)25(4,16-26)29-22(23)14-18/h9,13-14,19-20,22-23,27-28H,5-8,10-12,15-16H2,1-4H3/t19?,20-,22?,23+,25?/m0/s1
InChIKeyZCUBMXVSTUMDLR-NOLMHHLASA-N
MW406.58 g/mol
LogP6.05
Rot. Bonds8

About (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol

(6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol (PubChem CID 71195802) has the molecular formula C25H39FO3 and a molecular weight of 406.58 g/mol. Its IUPAC name is (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol
PubChem CID71195802
Molecular FormulaC25H39FO3
Molecular Weight406.58 g/mol
Exact Mass406.29
IUPAC Name(6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)C1=CC2OC(C)(CF)[C@H]3CC=C(CO)CC3[C@@H]2C(O)=C1
InChIInChI=1S/C25H39FO3/c1-5-6-7-8-11-24(2,3)18-13-21(28)23-19-12-17(15-27)9-10-20(19)25(4,16-26)29-22(23)14-18/h9,13-14,19-20,22-23,27-28H,5-8,10-12,15-16H2,1-4H3/t19?,20-,22?,23+,25?/m0/s1
InChIKeyZCUBMXVSTUMDLR-NOLMHHLASA-N
XLogP6.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol (CID 71195802) is (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol is CCCCCCC(C)(C)C1=CC2OC(C)(CF)[C@H]3CC=C(CO)CC3[C@@H]2C(O)=C1.
What is the InChIKey of (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is ZCUBMXVSTUMDLR-NOLMHHLASA-N. The full InChI is InChI=1S/C25H39FO3/c1-5-6-7-8-11-24(2,3)18-13-21(28)23-19-12-17(15-27)9-10-20(19)25(4,16-26)29-22(23)14-18/h9,13-14,19-20,22-23,27-28H,5-8,10-12,15-16H2,1-4H3/t19?,20-,22?,23+,25?/m0/s1.
What are the key properties of (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol?
(6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 406.58 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10bS)-6-(fluoromethyl)-9-(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 71195802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).