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

C18H32O5 — CID 50911017

IUPAC(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O)C[C@@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C18H32O5/c1-2-3-5-9-15-10-7-4-6-8-14(19)13-17(21)16(20)11-12-18(22)23-15/h11-12,14-17,19-21H,2-10,13H2,1H3/b12-11+/t14-,15-,16-,17-/m1/s1
InChIKeyLEEBEEPDVOWSDN-FQJMYCNQSA-N
MW328.45 g/mol
LogP2.47
Rot. Bonds4

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

(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one (PubChem CID 50911017) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one.

Molecular Properties

Compound Name(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
PubChem CID50911017
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one
SMILESCCCCC[C@@H]1CCCCC[C@@H](O)C[C@@H](O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C18H32O5/c1-2-3-5-9-15-10-7-4-6-8-14(19)13-17(21)16(20)11-12-18(22)23-15/h11-12,14-17,19-21H,2-10,13H2,1H3/b12-11+/t14-,15-,16-,17-/m1/s1
InChIKeyLEEBEEPDVOWSDN-FQJMYCNQSA-N
XLogP2.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The IUPAC name of (3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one (CID 50911017) is (3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one.
What is the SMILES notation for (3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The canonical SMILES for (3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one is CCCCC[C@@H]1CCCCC[C@@H](O)C[C@@H](O)[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one?
The InChIKey is LEEBEEPDVOWSDN-FQJMYCNQSA-N. The full InChI is InChI=1S/C18H32O5/c1-2-3-5-9-15-10-7-4-6-8-14(19)13-17(21)16(20)11-12-18(22)23-15/h11-12,14-17,19-21H,2-10,13H2,1H3/b12-11+/t14-,15-,16-,17-/m1/s1.
What are the key properties of (3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one?
(3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one has a molecular weight of 328.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6R,8R,14R)-5,6,8-trihydroxy-14-pentyl-1-oxacyclotetradec-3-en-2-one is sourced from PubChem (CID 50911017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).