(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one

C19H30O5 — CID 162652667

IUPAC(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESCOC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1OC
InChIInChI=1S/C19H30O5/c1-14-7-6-8-16(13-22-4)17(23-5)9-11-19(3,21)12-10-18(20)24-15(14)2/h8-12,14-15,17,21H,6-7,13H2,1-5H3/b11-9+,12-10+,16-8+/t14-,15+,17-,19+/m0/s1
InChIKeyPXEWKROUBJGJOV-UPHWTYMLSA-N
MW338.44 g/mol
LogP2.80
Rot. Bonds3

About (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one

(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one (PubChem CID 162652667) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one.

Molecular Properties

Compound Name(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
PubChem CID162652667
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESCOC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1OC
InChIInChI=1S/C19H30O5/c1-14-7-6-8-16(13-22-4)17(23-5)9-11-19(3,21)12-10-18(20)24-15(14)2/h8-12,14-15,17,21H,6-7,13H2,1-5H3/b11-9+,12-10+,16-8+/t14-,15+,17-,19+/m0/s1
InChIKeyPXEWKROUBJGJOV-UPHWTYMLSA-N
XLogP2.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The IUPAC name of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one (CID 162652667) is (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one.
What is the SMILES notation for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The canonical SMILES for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one is COC/C1=C\CC[C@H](C)[C@@H](C)OC(=O)/C=C/[C@](C)(O)/C=C/[C@@H]1OC.
What is the InChIKey of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The InChIKey is PXEWKROUBJGJOV-UPHWTYMLSA-N. The full InChI is InChI=1S/C19H30O5/c1-14-7-6-8-16(13-22-4)17(23-5)9-11-19(3,21)12-10-18(20)24-15(14)2/h8-12,14-15,17,21H,6-7,13H2,1-5H3/b11-9+,12-10+,16-8+/t14-,15+,17-,19+/m0/s1.
What are the key properties of (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
(3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one has a molecular weight of 338.44 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-9-(methoxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one is sourced from PubChem (CID 162652667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).