[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate

C17H22O6 — CID 102064999

IUPAC[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC[C@@H](O)C(=C)C[C@H](O)[C@@H]12
InChIInChI=1S/C17H22O6/c1-9-6-14(20)16-10(2)17(21)23-15(16)7-12(4-5-13(9)19)8-22-11(3)18/h7,13-16,19-20H,1-2,4-6,8H2,3H3/b12-7-/t13-,14+,15-,16-/m1/s1
InChIKeyBXUMVLFGZURENL-SWDWWXGYSA-N
MW322.36 g/mol
LogP1.04
Rot. Bonds2

About [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate

[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate (PubChem CID 102064999) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate
PubChem CID102064999
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC[C@@H](O)C(=C)C[C@H](O)[C@@H]12
InChIInChI=1S/C17H22O6/c1-9-6-14(20)16-10(2)17(21)23-15(16)7-12(4-5-13(9)19)8-22-11(3)18/h7,13-16,19-20H,1-2,4-6,8H2,3H3/b12-7-/t13-,14+,15-,16-/m1/s1
InChIKeyBXUMVLFGZURENL-SWDWWXGYSA-N
XLogP1.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate with MolForge

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Related Compounds

(4-acetyloxy-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl)methyl acetate
CID 163041127
[(3aS,4S,6E,10Z,11aR)-4-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162949969
[10-(acetyloxymethyl)-7-hydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
CID 162973888
(6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 78127191
[(3aR,4R,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014072
[(3aR,4S,6Z,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 163014073
[(6Z,10Z)-10-(acetyloxymethyl)-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl 2-methylpropanoate
CID 22524725
[(3aR,5S,6E,10Z,11aR)-5-hydroxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
CID 162987321
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
methyl (3aS,6E,10Z,11aR)-10-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163075854
[(3aR,4R,6E,10Z,11aR)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 102008604
[10-(acetyloxymethyl)-6-formyl-5-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 75012050

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate?
The IUPAC name of [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate (CID 102064999) is [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate is C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC[C@@H](O)C(=C)C[C@H](O)[C@@H]12.
What is the InChIKey of [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate?
The InChIKey is BXUMVLFGZURENL-SWDWWXGYSA-N. The full InChI is InChI=1S/C17H22O6/c1-9-6-14(20)16-10(2)17(21)23-15(16)7-12(4-5-13(9)19)8-22-11(3)18/h7,13-16,19-20H,1-2,4-6,8H2,3H3/b12-7-/t13-,14+,15-,16-/m1/s1.
What are the key properties of [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate?
[(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate has a molecular weight of 322.36 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7R,10Z,11aR)-4,7-dihydroxy-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-10-yl]methyl acetate is sourced from PubChem (CID 102064999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).