(3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one

C14H20O4 — CID 134137016

IUPAC(3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one
SMILESC[C@H]1CCC[C@@H](O)/C=C/C=C\[C@@H](O)/C=C/C(=O)O1
InChIInChI=1S/C14H20O4/c1-11-5-4-8-12(15)6-2-3-7-13(16)9-10-14(17)18-11/h2-3,6-7,9-13,15-16H,4-5,8H2,1H3/b6-2+,7-3-,10-9+/t11-,12-,13+/m0/s1
InChIKeyVQQVCJCMQFXIEN-UCYAORPRSA-N
MW252.31 g/mol
LogP1.49
Rot. Bonds

About (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one

(3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one (PubChem CID 134137016) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one.

Molecular Properties

Compound Name(3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one
PubChem CID134137016
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one
SMILESC[C@H]1CCC[C@@H](O)/C=C/C=C\[C@@H](O)/C=C/C(=O)O1
InChIInChI=1S/C14H20O4/c1-11-5-4-8-12(15)6-2-3-7-13(16)9-10-14(17)18-11/h2-3,6-7,9-13,15-16H,4-5,8H2,1H3/b6-2+,7-3-,10-9+/t11-,12-,13+/m0/s1
InChIKeyVQQVCJCMQFXIEN-UCYAORPRSA-N
XLogP1.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one?
The IUPAC name of (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one (CID 134137016) is (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one.
What is the SMILES notation for (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one?
The canonical SMILES for (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one is C[C@H]1CCC[C@@H](O)/C=C/C=C\[C@@H](O)/C=C/C(=O)O1.
What is the InChIKey of (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one?
The InChIKey is VQQVCJCMQFXIEN-UCYAORPRSA-N. The full InChI is InChI=1S/C14H20O4/c1-11-5-4-8-12(15)6-2-3-7-13(16)9-10-14(17)18-11/h2-3,6-7,9-13,15-16H,4-5,8H2,1H3/b6-2+,7-3-,10-9+/t11-,12-,13+/m0/s1.
What are the key properties of (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one?
(3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one has a molecular weight of 252.31 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6Z,8E,10R,14S)-5,10-dihydroxy-14-methyl-1-oxacyclotetradeca-3,6,8-trien-2-one is sourced from PubChem (CID 134137016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).