[(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate

C19H24O6 — CID 14021345

IUPAC[(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2CC/C(C)=C/C[C@H](OC(C)=O)/C(C)=C/[C@H]2OC1=O
InChIInChI=1S/C19H24O6/c1-11-5-7-15-16(10-23-13(3)20)19(22)25-18(15)9-12(2)17(8-6-11)24-14(4)21/h6,9,17-18H,5,7-8,10H2,1-4H3/b11-6+,12-9+/t17-,18+/m0/s1
InChIKeyREPWVCQYJWEGRA-IHGGHRHVSA-N
MW348.40 g/mol
LogP2.78
Rot. Bonds3

About [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate

[(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (PubChem CID 14021345) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
PubChem CID14021345
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2CC/C(C)=C/C[C@H](OC(C)=O)/C(C)=C/[C@H]2OC1=O
InChIInChI=1S/C19H24O6/c1-11-5-7-15-16(10-23-13(3)20)19(22)25-18(15)9-12(2)17(8-6-11)24-14(4)21/h6,9,17-18H,5,7-8,10H2,1-4H3/b11-6+,12-9+/t17-,18+/m0/s1
InChIKeyREPWVCQYJWEGRA-IHGGHRHVSA-N
XLogP2.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.78
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'}

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Frequently Asked Questions

What is the IUPAC name of [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The IUPAC name of [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (CID 14021345) is [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate.
What is the SMILES notation for [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The canonical SMILES for [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is CC(=O)OCC1=C2CC/C(C)=C/C[C@H](OC(C)=O)/C(C)=C/[C@H]2OC1=O.
What is the InChIKey of [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The InChIKey is REPWVCQYJWEGRA-IHGGHRHVSA-N. The full InChI is InChI=1S/C19H24O6/c1-11-5-7-15-16(10-23-13(3)20)19(22)25-18(15)9-12(2)17(8-6-11)24-14(4)21/h6,9,17-18H,5,7-8,10H2,1-4H3/b11-6+,12-9+/t17-,18+/m0/s1.
What are the key properties of [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
[(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate has a molecular weight of 348.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9S,10E,11aR)-9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is sourced from PubChem (CID 14021345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).