(6S,8S)-heptacosane-6,8-diol

C27H56O2 — CID 10693038

IUPAC(6S,8S)-heptacosane-6,8-diol
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCC
InChIInChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3/t26-,27-/m0/s1
InChIKeyVOOVQMDKNDAOJU-SVBPBHIXSA-N
MW412.74 g/mol
LogP8.72
Rot. Bonds24

About (6S,8S)-heptacosane-6,8-diol

(6S,8S)-heptacosane-6,8-diol (PubChem CID 10693038) has the molecular formula C27H56O2 and a molecular weight of 412.74 g/mol. Its IUPAC name is (6S,8S)-heptacosane-6,8-diol.

Molecular Properties

Compound Name(6S,8S)-heptacosane-6,8-diol
PubChem CID10693038
Molecular FormulaC27H56O2
Molecular Weight412.74 g/mol
Exact Mass412.43
IUPAC Name(6S,8S)-heptacosane-6,8-diol
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCC
InChIInChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3/t26-,27-/m0/s1
InChIKeyVOOVQMDKNDAOJU-SVBPBHIXSA-N
XLogP8.72
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hentriacontane-14,16-diol
CID 87514654
triacontane-6,8-diol
CID 85096450
(7S,9R)-tetratriacontane-7,9-diol
CID 165357894
(5S,7R)-dodecane-5,7-diol
CID 12060471
(7R)-hexatriacontan-7-ol
CID 88529159
nonacosane-7,20-diol
CID 174949468
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
icosan-6-ol
CID 19931277
hexatriacontan-17-ol
CID 3020851
octacosan-10-ol
CID 22568705
tetratetracontan-22-ol
CID 91434437

Frequently Asked Questions

What is the IUPAC name of (6S,8S)-heptacosane-6,8-diol?
The IUPAC name of (6S,8S)-heptacosane-6,8-diol (CID 10693038) is (6S,8S)-heptacosane-6,8-diol.
What is the SMILES notation for (6S,8S)-heptacosane-6,8-diol?
The canonical SMILES for (6S,8S)-heptacosane-6,8-diol is CCCCCCCCCCCCCCCCCCC[C@H](O)C[C@@H](O)CCCCC.
What is the InChIKey of (6S,8S)-heptacosane-6,8-diol?
The InChIKey is VOOVQMDKNDAOJU-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (6S,8S)-heptacosane-6,8-diol?
(6S,8S)-heptacosane-6,8-diol has a molecular weight of 412.74 g/mol, XLogP of 8.72, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S)-heptacosane-6,8-diol is sourced from PubChem (CID 10693038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).