(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol

C24H50O6 — CID 175531662

IUPAC(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
SMILESCCCCCCCCCO[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](CO)OCCCCCCCCC
InChIInChI=1S/C24H50O6/c1-3-5-7-9-11-13-15-17-29-21(19-25)23(27)24(28)22(20-26)30-18-16-14-12-10-8-6-4-2/h21-28H,3-20H2,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyCYGISRGBVUCDSM-UEQSERJNSA-N
MW434.66 g/mol
LogP3.96
Rot. Bonds23

About (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol

(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol (PubChem CID 175531662) has the molecular formula C24H50O6 and a molecular weight of 434.66 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
PubChem CID175531662
Molecular FormulaC24H50O6
Molecular Weight434.66 g/mol
Exact Mass434.36
IUPAC Name(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
SMILESCCCCCCCCCO[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](CO)OCCCCCCCCC
InChIInChI=1S/C24H50O6/c1-3-5-7-9-11-13-15-17-29-21(19-25)23(27)24(28)22(20-26)30-18-16-14-12-10-8-6-4-2/h21-28H,3-20H2,1-2H3/t21-,22+,23-,24-/m1/s1
InChIKeyCYGISRGBVUCDSM-UEQSERJNSA-N
XLogP3.96
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.66
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,4-di(nonoxy)butane-1,3-diol
CID 175531574
2,4-dibutoxypentane-1,3-diol
CID 57041496
3-dodecoxypentadecane-1,2-diol
CID 87070951
3-amino-2-hexoxy-4-methoxybutan-1-ol
CID 114358118
2-hexadecoxypropane-1,3-diol
CID 12924931
1-hexadecoxypropane-1,2,3-triol
CID 22599446
icosoxymethanediol
CID 175975847
3-amino-4-methyl-2-pentoxypentan-1-ol
CID 114358183
5-amino-2,3-dihexadecoxy-5-methylhexan-1-ol
CID 87133605
5-tetradecoxy-3-tridecoxypentane-1,2-diol
CID 122611763
2-hexadecoxy-1-sulfanylnonadecan-1-ol
CID 21264645
(2R,3S)-3-hexadecoxybutane-1,2-diol
CID 14233165

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol?
The IUPAC name of (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol (CID 175531662) is (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol.
What is the SMILES notation for (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol?
The canonical SMILES for (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol is CCCCCCCCCO[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](CO)OCCCCCCCCC.
What is the InChIKey of (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol?
The InChIKey is CYGISRGBVUCDSM-UEQSERJNSA-N. The full InChI is InChI=1S/C24H50O6/c1-3-5-7-9-11-13-15-17-29-21(19-25)23(27)24(28)22(20-26)30-18-16-14-12-10-8-6-4-2/h21-28H,3-20H2,1-2H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol?
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol has a molecular weight of 434.66 g/mol, XLogP of 3.96, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol is sourced from PubChem (CID 175531662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).