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

C17H26O5 — CID 177438722

IUPAC(3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESC[C@H]1CC/C=C(\CO)[C@@H](O)C=C[C@@](C)(O)/C=C\C(=O)O[C@@H]1C
InChIInChI=1S/C17H26O5/c1-12-5-4-6-14(11-18)15(19)7-9-17(3,21)10-8-16(20)22-13(12)2/h6-10,12-13,15,18-19,21H,4-5,11H2,1-3H3/b9-7?,10-8-,14-6+/t12-,13+,15-,17+/m0/s1
InChIKeyFIUBGCOVROHRBS-IFTNIJSRSA-N
MW310.39 g/mol
LogP1.49
Rot. Bonds1

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

(3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one (PubChem CID 177438722) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one.

Molecular Properties

Compound Name(3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
PubChem CID177438722
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
SMILESC[C@H]1CC/C=C(\CO)[C@@H](O)C=C[C@@](C)(O)/C=C\C(=O)O[C@@H]1C
InChIInChI=1S/C17H26O5/c1-12-5-4-6-14(11-18)15(19)7-9-17(3,21)10-8-16(20)22-13(12)2/h6-10,12-13,15,18-19,21H,4-5,11H2,1-3H3/b9-7?,10-8-,14-6+/t12-,13+,15-,17+/m0/s1
InChIKeyFIUBGCOVROHRBS-IFTNIJSRSA-N
XLogP1.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 85240859
(3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 6444600
(5R,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 171319017
5,10-dihydroxy-8-methoxy-5,13,14-trimethyl-9-methylidene-1-oxacyclotetradeca-3,6-dien-2-one
CID 163179942
(1R,4S,5R,8E,10R,11E,13S,14R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one
CID 162975402
(4S,5R,8E,10R)-10-hydroxy-13-methoxy-4,5,10,14-tetramethyl-6,15-dioxabicyclo[12.1.0]pentadeca-8,11-dien-7-one
CID 177475541
(3E,5R,6E,8S,9E,11R,13S,14R)-5,11-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 162881348
(3E,5R,6E,8S,9E,13S,14R)-5,11-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 162881349
(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 169491677
4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 163147076
(2S,3R)-3-hydroxy-2-methyl-2,3-dihydropyran-6-one
CID 10080412
(5S,6E,8S,9E,13S,14R)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 10781482

Frequently Asked Questions

What is the IUPAC name of (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The IUPAC name of (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one (CID 177438722) is (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one.
What is the SMILES notation for (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The canonical SMILES for (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one is C[C@H]1CC/C=C(\CO)[C@@H](O)C=C[C@@](C)(O)/C=C\C(=O)O[C@@H]1C.
What is the InChIKey of (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
The InChIKey is FIUBGCOVROHRBS-IFTNIJSRSA-N. The full InChI is InChI=1S/C17H26O5/c1-12-5-4-6-14(11-18)15(19)7-9-17(3,21)10-8-16(20)22-13(12)2/h6-10,12-13,15,18-19,21H,4-5,11H2,1-3H3/b9-7?,10-8-,14-6+/t12-,13+,15-,17+/m0/s1.
What are the key properties of (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one?
(3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one has a molecular weight of 310.39 g/mol, XLogP of 1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,8S,9E,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one is sourced from PubChem (CID 177438722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).