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

C18H34O7 — CID 139051785

IUPAC(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate
SMILESCCCCCCCC[C@H](O)/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.O
InChIInChI=1S/C18H32O6.H2O/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;1H2/b10-9+;/t12-,15+,16+,17-,18-;/m0./s1
InChIKeySXIAJVWBGRYENJ-VRIWWGAISA-N
MW362.46 g/mol
LogP-0.42
Rot. Bonds10

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

(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate (PubChem CID 139051785) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate.

Molecular Properties

Compound Name(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate
PubChem CID139051785
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate
SMILESCCCCCCCC[C@H](O)/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.O
InChIInChI=1S/C18H32O6.H2O/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;1H2/b10-9+;/t12-,15+,16+,17-,18-;/m0./s1
InChIKeySXIAJVWBGRYENJ-VRIWWGAISA-N
XLogP-0.42
TPSA152.88 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.46
LogP ≤ 5-0.42
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,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate?
The IUPAC name of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate (CID 139051785) is (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate.
What is the SMILES notation for (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate?
The canonical SMILES for (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate is CCCCCCCC[C@H](O)/C=C/C1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.O.
What is the InChIKey of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate?
The InChIKey is SXIAJVWBGRYENJ-VRIWWGAISA-N. The full InChI is InChI=1S/C18H32O6.H2O/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;1H2/b10-9+;/t12-,15+,16+,17-,18-;/m0./s1.
What are the key properties of (1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate?
(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate has a molecular weight of 362.46 g/mol, XLogP of -0.42, 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,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol;hydrate is sourced from PubChem (CID 139051785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).