(10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one

C24H42O7 — CID 67016589

IUPAC(10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)19(26)23-21(28)20(27)22(29)24(30)31-23/h6-7,9-10,19-24,26-30H,2-5,8,11-17H2,1H3/b7-6-,10-9-/t19?,20-,21-,22+,23+,24+/m0/s1
InChIKeyJEUMNSNKGCAXGZ-XNYDRMGRSA-N
MW442.59 g/mol
LogP2.53
Rot. Bonds16

About (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one

(10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one (PubChem CID 67016589) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one.

Molecular Properties

Compound Name(10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one
PubChem CID67016589
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name(10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)19(26)23-21(28)20(27)22(29)24(30)31-23/h6-7,9-10,19-24,26-30H,2-5,8,11-17H2,1H3/b7-6-,10-9-/t19?,20-,21-,22+,23+,24+/m0/s1
InChIKeyJEUMNSNKGCAXGZ-XNYDRMGRSA-N
XLogP2.53
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one?
The IUPAC name of (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one (CID 67016589) is (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one.
What is the SMILES notation for (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one?
The canonical SMILES for (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one?
The InChIKey is JEUMNSNKGCAXGZ-XNYDRMGRSA-N. The full InChI is InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(25)19(26)23-21(28)20(27)22(29)24(30)31-23/h6-7,9-10,19-24,26-30H,2-5,8,11-17H2,1H3/b7-6-,10-9-/t19?,20-,21-,22+,23+,24+/m0/s1.
What are the key properties of (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one?
(10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one has a molecular weight of 442.59 g/mol, XLogP of 2.53, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,13Z)-1-hydroxy-1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]nonadeca-10,13-dien-2-one is sourced from PubChem (CID 67016589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).