(3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione

C21H32O6 — CID 6479246

IUPAC(3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
SMILESC=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)C(O)(CO)[C@H](OC)/C=C/[C@@H](C)C1
InChIInChI=1S/C21H32O6/c1-7-17-15(4)11-14(3)10-13(2)8-9-18(26-6)21(25,12-22)19(23)16(5)20(24)27-17/h8-9,11,13,16-18,22,25H,3,7,10,12H2,1-2,4-6H3/b9-8+,15-11+/t13-,16-,17+,18-,21?/m1/s1
InChIKeyQPAKKFXBRDOIDW-XYJRAGFDSA-N
MW380.48 g/mol
LogP2.35
Rot. Bonds3

About (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione

(3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione (PubChem CID 6479246) has the molecular formula C21H32O6 and a molecular weight of 380.48 g/mol. Its IUPAC name is (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione.

Molecular Properties

Compound Name(3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
PubChem CID6479246
Molecular FormulaC21H32O6
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name(3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
SMILESC=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)C(O)(CO)[C@H](OC)/C=C/[C@@H](C)C1
InChIInChI=1S/C21H32O6/c1-7-17-15(4)11-14(3)10-13(2)8-9-18(26-6)21(25,12-22)19(23)16(5)20(24)27-17/h8-9,11,13,16-18,22,25H,3,7,10,12H2,1-2,4-6H3/b9-8+,15-11+/t13-,16-,17+,18-,21?/m1/s1
InChIKeyQPAKKFXBRDOIDW-XYJRAGFDSA-N
XLogP2.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The IUPAC name of (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione (CID 6479246) is (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione.
What is the SMILES notation for (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The canonical SMILES for (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione is C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)C(O)(CO)[C@H](OC)/C=C/[C@@H](C)C1.
What is the InChIKey of (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
The InChIKey is QPAKKFXBRDOIDW-XYJRAGFDSA-N. The full InChI is InChI=1S/C21H32O6/c1-7-17-15(4)11-14(3)10-13(2)8-9-18(26-6)21(25,12-22)19(23)16(5)20(24)27-17/h8-9,11,13,16-18,22,25H,3,7,10,12H2,1-2,4-6H3/b9-8+,15-11+/t13-,16-,17+,18-,21?/m1/s1.
What are the key properties of (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione?
(3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione has a molecular weight of 380.48 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-6-methoxy-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione is sourced from PubChem (CID 6479246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).