methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate

C21H30O3 — CID 10359306

IUPACmethyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
SMILESCOC(=O)/C1=C\CC/C(C)=C/[C@@H]2OCC(C)=C2CC/C(C)=C/CC1
InChIInChI=1S/C21H30O3/c1-15-7-5-9-18(21(22)23-4)10-6-8-16(2)13-20-19(12-11-15)17(3)14-24-20/h7,10,13,20H,5-6,8-9,11-12,14H2,1-4H3/b15-7+,16-13+,18-10-/t20-/m0/s1
InChIKeyUMWCCWVWWMKNLD-PJYZZHRXSA-N
MW330.47 g/mol
LogP5.05
Rot. Bonds1

About methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate

methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate (PubChem CID 10359306) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate.

Molecular Properties

Compound Namemethyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
PubChem CID10359306
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Namemethyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
SMILESCOC(=O)/C1=C\CC/C(C)=C/[C@@H]2OCC(C)=C2CC/C(C)=C/CC1
InChIInChI=1S/C21H30O3/c1-15-7-5-9-18(21(22)23-4)10-6-8-16(2)13-20-19(12-11-15)17(3)14-24-20/h7,10,13,20H,5-6,8-9,11-12,14H2,1-4H3/b15-7+,16-13+,18-10-/t20-/m0/s1
InChIKeyUMWCCWVWWMKNLD-PJYZZHRXSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate?
The IUPAC name of methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate (CID 10359306) is methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate.
What is the SMILES notation for methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate?
The canonical SMILES for methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate is COC(=O)/C1=C\CC/C(C)=C/[C@@H]2OCC(C)=C2CC/C(C)=C/CC1.
What is the InChIKey of methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate?
The InChIKey is UMWCCWVWWMKNLD-PJYZZHRXSA-N. The full InChI is InChI=1S/C21H30O3/c1-15-7-5-9-18(21(22)23-4)10-6-8-16(2)13-20-19(12-11-15)17(3)14-24-20/h7,10,13,20H,5-6,8-9,11-12,14H2,1-4H3/b15-7+,16-13+,18-10-/t20-/m0/s1.
What are the key properties of methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate?
methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate is sourced from PubChem (CID 10359306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).