[(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate

C22H32O5 — CID 11995174

IUPAC[(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12
InChIInChI=1S/C22H32O5/c1-14-8-6-9-15(2)12-19-18(16(3)21(24)27-19)13-20(26-17(4)23)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10+,15-9+/t18-,19+,20+,22-/m1/s1
InChIKeyMYSVBLKFHOXPIV-GFYKMQRRSA-N
MW376.49 g/mol
LogP4.01
Rot. Bonds1

About [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate

[(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate (PubChem CID 11995174) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate
PubChem CID11995174
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate
SMILESC=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12
InChIInChI=1S/C22H32O5/c1-14-8-6-9-15(2)12-19-18(16(3)21(24)27-19)13-20(26-17(4)23)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10+,15-9+/t18-,19+,20+,22-/m1/s1
InChIKeyMYSVBLKFHOXPIV-GFYKMQRRSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate?
The IUPAC name of [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate (CID 11995174) is [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate.
What is the SMILES notation for [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate?
The canonical SMILES for [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate is C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12.
What is the InChIKey of [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate?
The InChIKey is MYSVBLKFHOXPIV-GFYKMQRRSA-N. The full InChI is InChI=1S/C22H32O5/c1-14-8-6-9-15(2)12-19-18(16(3)21(24)27-19)13-20(26-17(4)23)22(5,25)11-7-10-14/h9-10,18-20,25H,3,6-8,11-13H2,1-2,4-5H3/b14-10+,15-9+/t18-,19+,20+,22-/m1/s1.
What are the key properties of [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate?
[(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,9E,13E,15aS)-6-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-5-yl] acetate is sourced from PubChem (CID 11995174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).