(6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

C25H40O4 — CID 10363876

IUPAC(6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CO)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIInChI=1S/C25H40O4/c1-5-6-7-8-11-24(2,3)18-13-21(28)23-19-12-17(15-26)9-10-20(19)25(4,16-27)29-22(23)14-18/h13-14,17,19-20,26-28H,5-12,15-16H2,1-4H3/t17-,19-,20-,25+/m1/s1
InChIKeyWRLLNWFSIGDIRC-ILDDTBCLSA-N
MW404.59 g/mol
LogP5.28
Rot. Bonds8

About (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol

(6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (PubChem CID 10363876) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.

Molecular Properties

Compound Name(6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
PubChem CID10363876
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CO)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIInChI=1S/C25H40O4/c1-5-6-7-8-11-24(2,3)18-13-21(28)23-19-12-17(15-26)9-10-20(19)25(4,16-27)29-22(23)14-18/h13-14,17,19-20,26-28H,5-12,15-16H2,1-4H3/t17-,19-,20-,25+/m1/s1
InChIKeyWRLLNWFSIGDIRC-ILDDTBCLSA-N
XLogP5.28
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The IUPAC name of (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol (CID 10363876) is (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol.
What is the SMILES notation for (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The canonical SMILES for (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CO)[C@@H]1CC[C@@H](CO)C[C@@H]21.
What is the InChIKey of (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
The InChIKey is WRLLNWFSIGDIRC-ILDDTBCLSA-N. The full InChI is InChI=1S/C25H40O4/c1-5-6-7-8-11-24(2,3)18-13-21(28)23-19-12-17(15-26)9-10-20(19)25(4,16-27)29-22(23)14-18/h13-14,17,19-20,26-28H,5-12,15-16H2,1-4H3/t17-,19-,20-,25+/m1/s1.
What are the key properties of (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol?
(6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol has a molecular weight of 404.59 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aR,9R,10aR)-6,9-bis(hydroxymethyl)-6-methyl-3-(2-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol is sourced from PubChem (CID 10363876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).