2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol

C27H52O3 — CID 59271585

IUPAC2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol
SMILESCCCCCC(C)(O)CCCC(C)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1
InChIInChI=1S/C27H52O3/c1-7-8-9-15-26(5,29)16-10-12-20(2)13-11-17-27(6)18-14-23-19-24(28)21(3)22(4)25(23)30-27/h20-25,28-29H,7-19H2,1-6H3
InChIKeyBTDMKKAYPMAMOE-UHFFFAOYSA-N
MW424.71 g/mol
LogP6.89
Rot. Bonds12

About 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol

2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol (PubChem CID 59271585) has the molecular formula C27H52O3 and a molecular weight of 424.71 g/mol. Its IUPAC name is 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol.

Molecular Properties

Compound Name2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol
PubChem CID59271585
Molecular FormulaC27H52O3
Molecular Weight424.71 g/mol
Exact Mass424.39
IUPAC Name2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol
SMILESCCCCCC(C)(O)CCCC(C)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1
InChIInChI=1S/C27H52O3/c1-7-8-9-15-26(5,29)16-10-12-20(2)13-11-17-27(6)18-14-23-19-24(28)21(3)22(4)25(23)30-27/h20-25,28-29H,7-19H2,1-6H3
InChIKeyBTDMKKAYPMAMOE-UHFFFAOYSA-N
XLogP6.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol?
The IUPAC name of 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol (CID 59271585) is 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol.
What is the SMILES notation for 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol?
The canonical SMILES for 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol is CCCCCC(C)(O)CCCC(C)CCCC1(C)CCC2CC(O)C(C)C(C)C2O1.
What is the InChIKey of 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol?
The InChIKey is BTDMKKAYPMAMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O3/c1-7-8-9-15-26(5,29)16-10-12-20(2)13-11-17-27(6)18-14-23-19-24(28)21(3)22(4)25(23)30-27/h20-25,28-29H,7-19H2,1-6H3.
What are the key properties of 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol?
2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol has a molecular weight of 424.71 g/mol, XLogP of 6.89, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-hydroxy-4,8-dimethyltridecyl)-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-6-ol is sourced from PubChem (CID 59271585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).