(5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one

C17H28O5 — CID 163186537

IUPAC(5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESC/C1=C\CC[C@@](C)(O)[C@@H](C)OC(=O)CC[C@](C)(O)/C=C/[C@@H]1O
InChIInChI=1S/C17H28O5/c1-12-6-5-9-17(4,21)13(2)22-15(19)8-11-16(3,20)10-7-14(12)18/h6-7,10,13-14,18,20-21H,5,8-9,11H2,1-4H3/b10-7+,12-6+/t13-,14+,16-,17-/m1/s1
InChIKeyMUWUHHNJVZRDKQ-YPPHLOEQSA-N
MW312.41 g/mol
LogP1.86
Rot. Bonds

About (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one

(5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one (PubChem CID 163186537) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one.

Molecular Properties

Compound Name(5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
PubChem CID163186537
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESC/C1=C\CC[C@@](C)(O)[C@@H](C)OC(=O)CC[C@](C)(O)/C=C/[C@@H]1O
InChIInChI=1S/C17H28O5/c1-12-6-5-9-17(4,21)13(2)22-15(19)8-11-16(3,20)10-7-14(12)18/h6-7,10,13-14,18,20-21H,5,8-9,11H2,1-4H3/b10-7+,12-6+/t13-,14+,16-,17-/m1/s1
InChIKeyMUWUHHNJVZRDKQ-YPPHLOEQSA-N
XLogP1.86
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The IUPAC name of (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one (CID 163186537) is (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one.
What is the SMILES notation for (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The canonical SMILES for (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one is C/C1=C\CC[C@@](C)(O)[C@@H](C)OC(=O)CC[C@](C)(O)/C=C/[C@@H]1O.
What is the InChIKey of (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The InChIKey is MUWUHHNJVZRDKQ-YPPHLOEQSA-N. The full InChI is InChI=1S/C17H28O5/c1-12-6-5-9-17(4,21)13(2)22-15(19)8-11-16(3,20)10-7-14(12)18/h6-7,10,13-14,18,20-21H,5,8-9,11H2,1-4H3/b10-7+,12-6+/t13-,14+,16-,17-/m1/s1.
What are the key properties of (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
(5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one has a molecular weight of 312.41 g/mol, XLogP of 1.86, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E,8S,9E,13R,14R)-5,8,13-trihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one is sourced from PubChem (CID 163186537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).