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

C20H32O6 — CID 169437296

IUPAC(Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
SMILES[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(=O)O[C@@H]1/C=C/C(O)CCCCC)C([2H])([2H])CC(=O)O
InChIInChI=1S/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15?,16-,17-,18+/m0/s1/i5D2,8D2
InChIKeyKJYIVXDPWBUJBQ-OBWZYUFXSA-N
MW372.49 g/mol
LogP2.98
Rot. Bonds12

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

(Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid (PubChem CID 169437296) has the molecular formula C20H32O6 and a molecular weight of 372.49 g/mol. Its IUPAC name is (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
PubChem CID169437296
Molecular FormulaC20H32O6
Molecular Weight372.49 g/mol
Exact Mass372.24
IUPAC Name(Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
SMILES[2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(=O)O[C@@H]1/C=C/C(O)CCCCC)C([2H])([2H])CC(=O)O
InChIInChI=1S/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15?,16-,17-,18+/m0/s1/i5D2,8D2
InChIKeyKJYIVXDPWBUJBQ-OBWZYUFXSA-N
XLogP2.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.98
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'}

Analyze (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
CID 6438149
7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid
CID 163097374
5-[4-hydroxy-2-(3-hydroxyoct-1-enyl)-6-oxooxan-3-yl]pent-3-enoic acid
CID 53394243
(Z)-3,3,4,4-tetradeuterio-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 5283030
(Z)-3,3,4,4-tetradeuterio-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 5283029
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481
7-[(1S,2S,5S)-5-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 139032027
(Z)-7-[(1S,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 52921991
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(Z)-7-[(2R,3R,4R,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
CID 129370144
(E,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974

Frequently Asked Questions

What is the IUPAC name of (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid?
The IUPAC name of (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid (CID 169437296) is (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid is [2H]C([2H])(/C=C\C[C@H]1[C@@H](O)CC(=O)O[C@@H]1/C=C/C(O)CCCCC)C([2H])([2H])CC(=O)O.
What is the InChIKey of (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid?
The InChIKey is KJYIVXDPWBUJBQ-OBWZYUFXSA-N. The full InChI is InChI=1S/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15?,16-,17-,18+/m0/s1/i5D2,8D2.
What are the key properties of (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid?
(Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid has a molecular weight of 372.49 g/mol, XLogP of 2.98, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,3,4,4-tetradeuterio-7-[(2R,3S,4S)-4-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-6-oxooxan-3-yl]hept-5-enoic acid is sourced from PubChem (CID 169437296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).