[(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate

C24H32O6 — CID 11069750

IUPAC[(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12
InChIInChI=1S/C24H32O6/c1-14-7-8-22-17(4)24(27)30-23(22)13-16(3)12-21(29-19(6)26)11-15(2)10-20(9-14)28-18(5)25/h9,11,13,20-23H,4,7-8,10,12H2,1-3,5-6H3/b14-9+,15-11+,16-13+/t20-,21-,22-,23+/m1/s1
InChIKeyDLHXLPYBWGMTLH-FMBDEMQVSA-N
MW416.51 g/mol
LogP4.36
Rot. Bonds2

About [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate

[(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate (PubChem CID 11069750) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
PubChem CID11069750
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12
InChIInChI=1S/C24H32O6/c1-14-7-8-22-17(4)24(27)30-23(22)13-16(3)12-21(29-19(6)26)11-15(2)10-20(9-14)28-18(5)25/h9,11,13,20-23H,4,7-8,10,12H2,1-3,5-6H3/b14-9+,15-11+,16-13+/t20-,21-,22-,23+/m1/s1
InChIKeyDLHXLPYBWGMTLH-FMBDEMQVSA-N
XLogP4.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate 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 [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The IUPAC name of [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate (CID 11069750) is [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate.
What is the SMILES notation for [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The canonical SMILES for [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate is C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)CC[C@H]12.
What is the InChIKey of [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The InChIKey is DLHXLPYBWGMTLH-FMBDEMQVSA-N. The full InChI is InChI=1S/C24H32O6/c1-14-7-8-22-17(4)24(27)30-23(22)13-16(3)12-21(29-19(6)26)11-15(2)10-20(9-14)28-18(5)25/h9,11,13,20-23H,4,7-8,10,12H2,1-3,5-6H3/b14-9+,15-11+,16-13+/t20-,21-,22-,23+/m1/s1.
What are the key properties of [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
[(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate has a molecular weight of 416.51 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate is sourced from PubChem (CID 11069750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).