(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol

C18H32O6 — CID 146684221

IUPAC(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol
SMILESCCCCCCCC[C@@H](O)/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O6/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18(24)17(23)15(13)21/h9-10,12,15-24H,2-8,11H2,1H3/b10-9+/t12-,15-,16-,17+,18+/m1/s1
InChIKeyDAABLEBQAMFRQW-PAWRSWGISA-N
MW344.45 g/mol
LogP0.40
Rot. Bonds10

About (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol

(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol (PubChem CID 146684221) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol
PubChem CID146684221
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol
SMILESCCCCCCCC[C@@H](O)/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H32O6/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18(24)17(23)15(13)21/h9-10,12,15-24H,2-8,11H2,1H3/b10-9+/t12-,15-,16-,17+,18+/m1/s1
InChIKeyDAABLEBQAMFRQW-PAWRSWGISA-N
XLogP0.40
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol (CID 146684221) is (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol is CCCCCCCC[C@@H](O)/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol?
The InChIKey is DAABLEBQAMFRQW-PAWRSWGISA-N. The full InChI is InChI=1S/C18H32O6/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18(24)17(23)15(13)21/h9-10,12,15-24H,2-8,11H2,1H3/b10-9+/t12-,15-,16-,17+,18+/m1/s1.
What are the key properties of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol?
(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol has a molecular weight of 344.45 g/mol, XLogP of 0.40, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 146684221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).