5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one

C17H28O5 — CID 162931807

IUPAC5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESCC1CCC=C(CO)C(O)C=CC(C)(O)CCC(=O)OC1C
InChIInChI=1S/C17H28O5/c1-12-5-4-6-14(11-18)15(19)7-9-17(3,21)10-8-16(20)22-13(12)2/h6-7,9,12-13,15,18-19,21H,4-5,8,10-11H2,1-3H3
InChIKeyMLEVXUBGKNGNIW-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.72
Rot. Bonds1

About 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one

5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one (PubChem CID 162931807) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one.

Molecular Properties

Compound Name5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one
PubChem CID162931807
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESCC1CCC=C(CO)C(O)C=CC(C)(O)CCC(=O)OC1C
InChIInChI=1S/C17H28O5/c1-12-5-4-6-14(11-18)15(19)7-9-17(3,21)10-8-16(20)22-13(12)2/h6-7,9,12-13,15,18-19,21H,4-5,8,10-11H2,1-3H3
InChIKeyMLEVXUBGKNGNIW-UHFFFAOYSA-N
XLogP1.72
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.72
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 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The IUPAC name of 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one (CID 162931807) is 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one.
What is the SMILES notation for 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The canonical SMILES for 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one is CC1CCC=C(CO)C(O)C=CC(C)(O)CCC(=O)OC1C.
What is the InChIKey of 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The InChIKey is MLEVXUBGKNGNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-12-5-4-6-14(11-18)15(19)7-9-17(3,21)10-8-16(20)22-13(12)2/h6-7,9,12-13,15,18-19,21H,4-5,8,10-11H2,1-3H3.
What are the key properties of 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one?
5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one has a molecular weight of 312.41 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-6,9-dien-2-one is sourced from PubChem (CID 162931807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).