[(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate

C27H48O5 — CID 102180046

IUPAC[(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate
SMILESCCCCCCCCCCCCCC/C=C/CC(=O)O[C@@H]1C=C(CO)[C@@H](OC)[C@H](OC)C1
InChIInChI=1S/C27H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-24-20-23(22-28)27(31-3)25(21-24)30-2/h17-18,20,24-25,27-28H,4-16,19,21-22H2,1-3H3/b18-17+/t24-,25-,27-/m1/s1
InChIKeyDGILNSNPSRIPRX-RJCQQDPFSA-N
MW452.68 g/mol
LogP6.29
Rot. Bonds19

About [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate

[(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate (PubChem CID 102180046) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate.

Molecular Properties

Compound Name[(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate
PubChem CID102180046
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Name[(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate
SMILESCCCCCCCCCCCCCC/C=C/CC(=O)O[C@@H]1C=C(CO)[C@@H](OC)[C@H](OC)C1
InChIInChI=1S/C27H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-24-20-23(22-28)27(31-3)25(21-24)30-2/h17-18,20,24-25,27-28H,4-16,19,21-22H2,1-3H3/b18-17+/t24-,25-,27-/m1/s1
InChIKeyDGILNSNPSRIPRX-RJCQQDPFSA-N
XLogP6.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate?
The IUPAC name of [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate (CID 102180046) is [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate.
What is the SMILES notation for [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate?
The canonical SMILES for [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate is CCCCCCCCCCCCCC/C=C/CC(=O)O[C@@H]1C=C(CO)[C@@H](OC)[C@H](OC)C1.
What is the InChIKey of [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate?
The InChIKey is DGILNSNPSRIPRX-RJCQQDPFSA-N. The full InChI is InChI=1S/C27H48O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-24-20-23(22-28)27(31-3)25(21-24)30-2/h17-18,20,24-25,27-28H,4-16,19,21-22H2,1-3H3/b18-17+/t24-,25-,27-/m1/s1.
What are the key properties of [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate?
[(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate has a molecular weight of 452.68 g/mol, XLogP of 6.29, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-3-(hydroxymethyl)-4,5-dimethoxycyclohex-2-en-1-yl] (E)-octadec-3-enoate is sourced from PubChem (CID 102180046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).