(3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one

C17H26O4 — CID 11220127

IUPAC(3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1O
InChIInChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3/b10-8+,11-9+,13-7+/t12-,14+,15-,17+/m0/s1
InChIKeyRLNOIXQIRICASI-COLUYNCMSA-N
MW294.39 g/mol
LogP2.52
Rot. Bonds

About (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one

(3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one (PubChem CID 11220127) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one.

Molecular Properties

Compound Name(3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
PubChem CID11220127
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1O
InChIInChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3/b10-8+,11-9+,13-7+/t12-,14+,15-,17+/m0/s1
InChIKeyRLNOIXQIRICASI-COLUYNCMSA-N
XLogP2.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The IUPAC name of (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one (CID 11220127) is (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one.
What is the SMILES notation for (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The canonical SMILES for (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one is C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1O.
What is the InChIKey of (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The InChIKey is RLNOIXQIRICASI-COLUYNCMSA-N. The full InChI is InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3/b10-8+,11-9+,13-7+/t12-,14+,15-,17+/m0/s1.
What are the key properties of (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
(3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one has a molecular weight of 294.39 g/mol, XLogP of 2.52, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6E,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one is sourced from PubChem (CID 11220127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).