(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one

C18H30O5 — CID 169491677

IUPAC(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESCO[C@H]1/C=C/[C@@](C)(O)C(O)CC(=O)O[C@H](C)[C@H](C)CC/C=C/1C
InChIInChI=1S/C18H30O5/c1-12-7-6-8-13(2)15(22-5)9-10-18(4,21)16(19)11-17(20)23-14(12)3/h8-10,12,14-16,19,21H,6-7,11H2,1-5H3/b10-9+,13-8+/t12-,14-,15+,16?,18-/m1/s1
InChIKeyLZIHYJALJHKOOV-BRPYSXPTSA-N
MW326.43 g/mol
LogP2.37
Rot. Bonds1

About (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one

(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one (PubChem CID 169491677) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one.

Molecular Properties

Compound Name(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
PubChem CID169491677
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESCO[C@H]1/C=C/[C@@](C)(O)C(O)CC(=O)O[C@H](C)[C@H](C)CC/C=C/1C
InChIInChI=1S/C18H30O5/c1-12-7-6-8-13(2)15(22-5)9-10-18(4,21)16(19)11-17(20)23-14(12)3/h8-10,12,14-16,19,21H,6-7,11H2,1-5H3/b10-9+,13-8+/t12-,14-,15+,16?,18-/m1/s1
InChIKeyLZIHYJALJHKOOV-BRPYSXPTSA-N
XLogP2.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The IUPAC name of (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) is (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one.
What is the SMILES notation for (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The canonical SMILES for (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one is CO[C@H]1/C=C/[C@@](C)(O)C(O)CC(=O)O[C@H](C)[C@H](C)CC/C=C/1C.
What is the InChIKey of (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
The InChIKey is LZIHYJALJHKOOV-BRPYSXPTSA-N. The full InChI is InChI=1S/C18H30O5/c1-12-7-6-8-13(2)15(22-5)9-10-18(4,21)16(19)11-17(20)23-14(12)3/h8-10,12,14-16,19,21H,6-7,11H2,1-5H3/b10-9+,13-8+/t12-,14-,15+,16?,18-/m1/s1.
What are the key properties of (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one?
(5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one has a molecular weight of 326.43 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E,8S,9E,13R,14R)-4,5-dihydroxy-8-methoxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-6,9-dien-2-one is sourced from PubChem (CID 169491677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).