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

C22H30O4 — CID 10618397

IUPAC[(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H](OC(C)=O)/C=C(\C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C22H30O4/c1-14-7-6-8-15(2)11-19(25-18(5)23)12-16(3)13-21-20(10-9-14)17(4)22(24)26-21/h7,11,13,19-21H,4,6,8-10,12H2,1-3,5H3/b14-7+,15-11+,16-13+/t19-,20+,21-/m0/s1
InChIKeyQPGQFHSQSJTROZ-NIXDGOBUSA-N
MW358.48 g/mol
LogP4.82
Rot. Bonds1

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

[(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate (PubChem CID 10618397) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate.

Molecular Properties

Compound Name[(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
PubChem CID10618397
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name[(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@@H](OC(C)=O)/C=C(\C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C22H30O4/c1-14-7-6-8-15(2)11-19(25-18(5)23)12-16(3)13-21-20(10-9-14)17(4)22(24)26-21/h7,11,13,19-21H,4,6,8-10,12H2,1-3,5H3/b14-7+,15-11+,16-13+/t19-,20+,21-/m0/s1
InChIKeyQPGQFHSQSJTROZ-NIXDGOBUSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate?
The IUPAC name of [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate (CID 10618397) is [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate.
What is the SMILES notation for [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate?
The canonical SMILES for [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate is C=C1C(=O)O[C@H]2/C=C(\C)C[C@@H](OC(C)=O)/C=C(\C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate?
The InChIKey is QPGQFHSQSJTROZ-NIXDGOBUSA-N. The full InChI is InChI=1S/C22H30O4/c1-14-7-6-8-15(2)11-19(25-18(5)23)12-16(3)13-21-20(10-9-14)17(4)22(24)26-21/h7,11,13,19-21H,4,6,8-10,12H2,1-3,5H3/b14-7+,15-11+,16-13+/t19-,20+,21-/m0/s1.
What are the key properties of [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate?
[(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate has a molecular weight of 358.48 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate is sourced from PubChem (CID 10618397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).