[(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate

C21H30O7 — CID 11223151

IUPAC[(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate
SMILESC=C1CC/C=C(/COC(C)=O)C[C@@H](OC(C)=O)[C@H](C(C)C)[C@H](OC(C)=O)C1=O
InChIInChI=1S/C21H30O7/c1-12(2)19-18(27-15(5)23)10-17(11-26-14(4)22)9-7-8-13(3)20(25)21(19)28-16(6)24/h9,12,18-19,21H,3,7-8,10-11H2,1-2,4-6H3/b17-9+/t18-,19+,21+/m1/s1
InChIKeyXFOYHMKDRKVKPJ-NRYJDXOVSA-N
MW394.46 g/mol
LogP2.92
Rot. Bonds5

About [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate

[(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate (PubChem CID 11223151) has the molecular formula C21H30O7 and a molecular weight of 394.46 g/mol. Its IUPAC name is [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate
PubChem CID11223151
Molecular FormulaC21H30O7
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name[(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate
SMILESC=C1CC/C=C(/COC(C)=O)C[C@@H](OC(C)=O)[C@H](C(C)C)[C@H](OC(C)=O)C1=O
InChIInChI=1S/C21H30O7/c1-12(2)19-18(27-15(5)23)10-17(11-26-14(4)22)9-7-8-13(3)20(25)21(19)28-16(6)24/h9,12,18-19,21H,3,7-8,10-11H2,1-2,4-6H3/b17-9+/t18-,19+,21+/m1/s1
InChIKeyXFOYHMKDRKVKPJ-NRYJDXOVSA-N
XLogP2.92
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate?
The IUPAC name of [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate (CID 11223151) is [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate.
What is the SMILES notation for [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate?
The canonical SMILES for [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate is C=C1CC/C=C(/COC(C)=O)C[C@@H](OC(C)=O)[C@H](C(C)C)[C@H](OC(C)=O)C1=O.
What is the InChIKey of [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate?
The InChIKey is XFOYHMKDRKVKPJ-NRYJDXOVSA-N. The full InChI is InChI=1S/C21H30O7/c1-12(2)19-18(27-15(5)23)10-17(11-26-14(4)22)9-7-8-13(3)20(25)21(19)28-16(6)24/h9,12,18-19,21H,3,7-8,10-11H2,1-2,4-6H3/b17-9+/t18-,19+,21+/m1/s1.
What are the key properties of [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate?
[(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate has a molecular weight of 394.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,7S,8S,9R)-7,9-diacetyloxy-5-methylidene-6-oxo-8-propan-2-ylcyclodecen-1-yl]methyl acetate is sourced from PubChem (CID 11223151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).