(3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one

C18H32O6 — CID 139200426

IUPAC(3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C18H32O6/c1-2-3-5-8-13-9-6-4-7-10-14(19)17(22)18(23)15(20)11-12-16(21)24-13/h11-15,17-20,22-23H,2-10H2,1H3/b12-11+/t13-,14-,15-,17+,18-/m1/s1
InChIKeyZMWWERJLHJJXTO-WPCAMVETSA-N
MW344.45 g/mol
LogP1.44
Rot. Bonds4

About (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one

(3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one (PubChem CID 139200426) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one.

Molecular Properties

Compound Name(3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
PubChem CID139200426
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name(3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C18H32O6/c1-2-3-5-8-13-9-6-4-7-10-14(19)17(22)18(23)15(20)11-12-16(21)24-13/h11-15,17-20,22-23H,2-10H2,1H3/b12-11+/t13-,14-,15-,17+,18-/m1/s1
InChIKeyZMWWERJLHJJXTO-WPCAMVETSA-N
XLogP1.44
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The IUPAC name of (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one (CID 139200426) is (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one.
What is the SMILES notation for (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The canonical SMILES for (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one is CCCCC[C@@H]1CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The InChIKey is ZMWWERJLHJJXTO-WPCAMVETSA-N. The full InChI is InChI=1S/C18H32O6/c1-2-3-5-8-13-9-6-4-7-10-14(19)17(22)18(23)15(20)11-12-16(21)24-13/h11-15,17-20,22-23H,2-10H2,1H3/b12-11+/t13-,14-,15-,17+,18-/m1/s1.
What are the key properties of (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one?
(3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one has a molecular weight of 344.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R,7S,8R,14R)-5,6,7,8-tetrahydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one is sourced from PubChem (CID 139200426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).