(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C18H30O5 — CID 146684224

IUPAC(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCCCCCCC[C@@H](O)/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18-17(23-18)15(13)21/h9-10,12,15-22H,2-8,11H2,1H3/b10-9+/t12-,15-,16-,17-,18+/m1/s1
InChIKeyZVSANRKMQKUFGR-GQNKRBSASA-N
MW326.43 g/mol
LogP1.45
Rot. Bonds10

About (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 146684224) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID146684224
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCCCCCCC[C@@H](O)/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChIInChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18-17(23-18)15(13)21/h9-10,12,15-22H,2-8,11H2,1H3/b10-9+/t12-,15-,16-,17-,18+/m1/s1
InChIKeyZVSANRKMQKUFGR-GQNKRBSASA-N
XLogP1.45
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 146684224) is (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CCCCCCCC[C@@H](O)/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is ZVSANRKMQKUFGR-GQNKRBSASA-N. The full InChI is InChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18-17(23-18)15(13)21/h9-10,12,15-22H,2-8,11H2,1H3/b10-9+/t12-,15-,16-,17-,18+/m1/s1.
What are the key properties of (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 326.43 g/mol, XLogP of 1.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 146684224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).