(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid

C20H30O6 — CID 6438607

IUPAC(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid
SMILESCC/C=C\CC(O)/C=C/[C@H]1OC(=O)C[C@H](O)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O6/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/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15?,16?,17-,18+/m0/s1
InChIKeyOAHMLWQISGEXBB-WKLGURJXSA-N
MW366.45 g/mol
LogP2.75
Rot. Bonds11

About (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid

(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid (PubChem CID 6438607) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid
PubChem CID6438607
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid
SMILESCC/C=C\CC(O)/C=C/[C@H]1OC(=O)C[C@H](O)C1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H30O6/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/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15?,16?,17-,18+/m0/s1
InChIKeyOAHMLWQISGEXBB-WKLGURJXSA-N
XLogP2.75
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.75
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-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid (CID 6438607) is (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid is CC/C=C\CC(O)/C=C/[C@H]1OC(=O)C[C@H](O)C1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid?
The InChIKey is OAHMLWQISGEXBB-WKLGURJXSA-N. The full InChI is InChI=1S/C20H30O6/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/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15?,16?,17-,18+/m0/s1.
What are the key properties of (Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid?
(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid has a molecular weight of 366.45 g/mol, XLogP of 2.75, 11 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-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 6438607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).