(3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one

C14H22O6 — CID 156583174

IUPAC(3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one
SMILESC[C@H]1CCC/C=C\[C@H](O)C(O)C(O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C14H22O6/c1-9-5-3-2-4-6-10(15)13(18)14(19)11(16)7-8-12(17)20-9/h4,6-11,13-16,18-19H,2-3,5H2,1H3/b6-4-,8-7+/t9-,10-,11+,13?,14?/m0/s1
InChIKeyZNOJFQLCZXJAPX-HVDGXHEASA-N
MW286.32 g/mol
LogP-0.34
Rot. Bonds

About (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one

(3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one (PubChem CID 156583174) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one.

Molecular Properties

Compound Name(3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one
PubChem CID156583174
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one
SMILESC[C@H]1CCC/C=C\[C@H](O)C(O)C(O)[C@H](O)/C=C/C(=O)O1
InChIInChI=1S/C14H22O6/c1-9-5-3-2-4-6-10(15)13(18)14(19)11(16)7-8-12(17)20-9/h4,6-11,13-16,18-19H,2-3,5H2,1H3/b6-4-,8-7+/t9-,10-,11+,13?,14?/m0/s1
InChIKeyZNOJFQLCZXJAPX-HVDGXHEASA-N
XLogP-0.34
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one?
The IUPAC name of (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one (CID 156583174) is (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one.
What is the SMILES notation for (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one?
The canonical SMILES for (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one is C[C@H]1CCC/C=C\[C@H](O)C(O)C(O)[C@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one?
The InChIKey is ZNOJFQLCZXJAPX-HVDGXHEASA-N. The full InChI is InChI=1S/C14H22O6/c1-9-5-3-2-4-6-10(15)13(18)14(19)11(16)7-8-12(17)20-9/h4,6-11,13-16,18-19H,2-3,5H2,1H3/b6-4-,8-7+/t9-,10-,11+,13?,14?/m0/s1.
What are the key properties of (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one?
(3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one has a molecular weight of 286.32 g/mol, XLogP of -0.34, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,8S,9Z,14S)-5,6,7,8-tetrahydroxy-14-methyl-1-oxacyclotetradeca-3,9-dien-2-one is sourced from PubChem (CID 156583174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).