(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid

C20H34O6 — CID 6443579

IUPAC(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid
SMILESCCCCCC(=O)CC[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,16-18,20,22,25H,2-3,5-6,8-14H2,1H3,(H,23,24)/b7-4-/t16-,17-,18+,20?/m0/s1
InChIKeyAPHSFGGFXCDPTM-VYKMRYAHSA-N
MW370.49 g/mol
LogP3.20
Rot. Bonds13

About (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid

(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid (PubChem CID 6443579) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid
PubChem CID6443579
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid
SMILESCCCCCC(=O)CC[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,16-18,20,22,25H,2-3,5-6,8-14H2,1H3,(H,23,24)/b7-4-/t16-,17-,18+,20?/m0/s1
InChIKeyAPHSFGGFXCDPTM-VYKMRYAHSA-N
XLogP3.20
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.20
H-Bond Donors ≤ 53
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 (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid (CID 6443579) is (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid is CCCCCC(=O)CC[C@H]1OC(O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid?
The InChIKey is APHSFGGFXCDPTM-VYKMRYAHSA-N. The full InChI is InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,16-18,20,22,25H,2-3,5-6,8-14H2,1H3,(H,23,24)/b7-4-/t16-,17-,18+,20?/m0/s1.
What are the key properties of (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid?
(Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid has a molecular weight of 370.49 g/mol, XLogP of 3.20, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-(3-oxooctyl)oxan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 6443579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).