methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate

C23H30O6 — CID 163189192

IUPACmethyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
SMILESCOC(=O)C1=CCC/C(C)=C/[C@@H]2OC(=O)C(C)=C2C[C@H](OC(C)=O)/C(C)=C/CC1
InChIInChI=1S/C23H30O6/c1-14-8-6-10-18(23(26)27-5)11-7-9-15(2)20(28-17(4)24)13-19-16(3)22(25)29-21(19)12-14/h9-10,12,20-21H,6-8,11,13H2,1-5H3/b14-12+,15-9+,18-10?/t20-,21-/m0/s1
InChIKeyJQCWXJKSJTVECI-OHMPZEOUSA-N
MW402.49 g/mol
LogP4.12
Rot. Bonds2

About methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate

methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate (PubChem CID 163189192) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
PubChem CID163189192
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate
SMILESCOC(=O)C1=CCC/C(C)=C/[C@@H]2OC(=O)C(C)=C2C[C@H](OC(C)=O)/C(C)=C/CC1
InChIInChI=1S/C23H30O6/c1-14-8-6-10-18(23(26)27-5)11-7-9-15(2)20(28-17(4)24)13-19-16(3)22(25)29-21(19)12-14/h9-10,12,20-21H,6-8,11,13H2,1-5H3/b14-12+,15-9+,18-10?/t20-,21-/m0/s1
InChIKeyJQCWXJKSJTVECI-OHMPZEOUSA-N
XLogP4.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.12
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'}

Analyze methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate?
The IUPAC name of methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate (CID 163189192) is methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate.
What is the SMILES notation for methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate?
The canonical SMILES for methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate is COC(=O)C1=CCC/C(C)=C/[C@@H]2OC(=O)C(C)=C2C[C@H](OC(C)=O)/C(C)=C/CC1.
What is the InChIKey of methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate?
The InChIKey is JQCWXJKSJTVECI-OHMPZEOUSA-N. The full InChI is InChI=1S/C23H30O6/c1-14-8-6-10-18(23(26)27-5)11-7-9-15(2)20(28-17(4)24)13-19-16(3)22(25)29-21(19)12-14/h9-10,12,20-21H,6-8,11,13H2,1-5H3/b14-12+,15-9+,18-10?/t20-,21-/m0/s1.
What are the key properties of methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate?
methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6E,14E,15aS)-5-acetyloxy-3,6,14-trimethyl-2-oxo-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-10-carboxylate is sourced from PubChem (CID 163189192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).