(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol

C20H42O4 — CID 88872017

IUPAC(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
SMILESCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H](O)CCCCCCC
InChIInChI=1S/C20H42O4/c1-3-5-7-9-11-13-17(21)19(23)15-16-20(24)18(22)14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3/t17-,18+,19-,20+
InChIKeyKPUSJTSETRYBEL-FGYAAKKASA-N
MW346.55 g/mol
LogP3.93
Rot. Bonds17

About (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol

(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol (PubChem CID 88872017) has the molecular formula C20H42O4 and a molecular weight of 346.55 g/mol. Its IUPAC name is (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol.

Molecular Properties

Compound Name(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
PubChem CID88872017
Molecular FormulaC20H42O4
Molecular Weight346.55 g/mol
Exact Mass346.31
IUPAC Name(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
SMILESCCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H](O)CCCCCCC
InChIInChI=1S/C20H42O4/c1-3-5-7-9-11-13-17(21)19(23)15-16-20(24)18(22)14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3/t17-,18+,19-,20+
InChIKeyKPUSJTSETRYBEL-FGYAAKKASA-N
XLogP3.93
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.55
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

nonacosane-14,15-diol
CID 91509633
pentadecane-4,5-diol
CID 103454846
heptadecane-2,5,6-triol
CID 90443080
icosane-2,5,6-triol
CID 90443113
(2S,3S)-decane-1,2,3-triol
CID 12619492
(2R,3R)-undecane-1,2,3-triol
CID 15641124
16-methylheptadecane-7,8-diol
CID 118508542
1-fluoropentadecane-3,4-diol
CID 174316140
(2R,3S)-dodecane-2,3-diol
CID 163394646
(7R,8S,10S)-nonacosane-7,8,10-triol
CID 163189131
(Z)-octacos-19-ene-10,11-diol
CID 87651448
hexadecane-2,4,5-triol
CID 90443038

Frequently Asked Questions

What is the IUPAC name of (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol?
The IUPAC name of (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol (CID 88872017) is (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol.
What is the SMILES notation for (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol?
The canonical SMILES for (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol is CCCCCCC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H](O)CCCCCCC.
What is the InChIKey of (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol?
The InChIKey is KPUSJTSETRYBEL-FGYAAKKASA-N. The full InChI is InChI=1S/C20H42O4/c1-3-5-7-9-11-13-17(21)19(23)15-16-20(24)18(22)14-12-10-8-6-4-2/h17-24H,3-16H2,1-2H3/t17-,18+,19-,20+.
What are the key properties of (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol?
(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol has a molecular weight of 346.55 g/mol, XLogP of 3.93, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,12R,13R)-icosane-8,9,12,13-tetrol is sourced from PubChem (CID 88872017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).