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

C17H28O4 — CID 10709065

IUPAC(3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one
SMILESC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)CC[C@@H]1O
InChIInChI=1S/C17H28O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7,9,11-12,14-15,18,20H,5-6,8,10H2,1-4H3/b11-9+,13-7+/t12-,14+,15-,17+/m0/s1
InChIKeyIDGNDQYOCKRQMV-WMZCOYIESA-N
MW296.41 g/mol
LogP2.74
Rot. Bonds

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

(3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one (PubChem CID 10709065) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one.

Molecular Properties

Compound Name(3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one
PubChem CID10709065
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one
SMILESC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)CC[C@@H]1O
InChIInChI=1S/C17H28O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7,9,11-12,14-15,18,20H,5-6,8,10H2,1-4H3/b11-9+,13-7+/t12-,14+,15-,17+/m0/s1
InChIKeyIDGNDQYOCKRQMV-WMZCOYIESA-N
XLogP2.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one?
The IUPAC name of (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one (CID 10709065) is (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one.
What is the SMILES notation for (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one?
The canonical SMILES for (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one is C/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)CC[C@@H]1O.
What is the InChIKey of (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one?
The InChIKey is IDGNDQYOCKRQMV-WMZCOYIESA-N. The full InChI is InChI=1S/C17H28O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7,9,11-12,14-15,18,20H,5-6,8,10H2,1-4H3/b11-9+,13-7+/t12-,14+,15-,17+/m0/s1.
What are the key properties of (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one?
(3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one has a molecular weight of 296.41 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,8S,9E,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,9-dien-2-one is sourced from PubChem (CID 10709065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).