(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C21H36O6 — CID 15885415

IUPAC(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC=C[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C21H36O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h8,10-16,18-20,23-25H,1,9H2,2-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1
InChIKeyKTTWCEDGFBSEOC-IBBGRPSASA-N
MW384.51 g/mol
LogP1.96
Rot. Bonds1

About (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 15885415) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
PubChem CID15885415
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
SMILESC=C[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C21H36O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h8,10-16,18-20,23-25H,1,9H2,2-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1
InChIKeyKTTWCEDGFBSEOC-IBBGRPSASA-N
XLogP1.96
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-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,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 15885415) is (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is C=C[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
The InChIKey is KTTWCEDGFBSEOC-IBBGRPSASA-N. The full InChI is InChI=1S/C21H36O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h8,10-16,18-20,23-25H,1,9H2,2-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1.
What are the key properties of (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 384.51 g/mol, XLogP of 1.96, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethenyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 15885415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).