[(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate

C17H20O6 — CID 163011468

IUPAC[(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESC=C1CCC2=C(COC(C)=O)C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC1=O
InChIInChI=1S/C17H20O6/c1-9-4-5-12-13(8-22-11(3)18)17(21)23-16(12)6-10(2)15(20)7-14(9)19/h6,15-16,20H,1,4-5,7-8H2,2-3H3/b10-6+/t15-,16-/m0/s1
InChIKeyYGOJEPPXDYYQTN-DAASWOGBSA-N
MW320.34 g/mol
LogP1.39
Rot. Bonds2

About [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate

[(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (PubChem CID 163011468) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
PubChem CID163011468
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
SMILESC=C1CCC2=C(COC(C)=O)C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC1=O
InChIInChI=1S/C17H20O6/c1-9-4-5-12-13(8-22-11(3)18)17(21)23-16(12)6-10(2)15(20)7-14(9)19/h6,15-16,20H,1,4-5,7-8H2,2-3H3/b10-6+/t15-,16-/m0/s1
InChIKeyYGOJEPPXDYYQTN-DAASWOGBSA-N
XLogP1.39
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(7S,9R,10Z,11aR)-9-acetyloxy-7-hydroxy-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-3-yl]methyl acetate
CID 162956888
(9-acetyloxy-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl)methyl acetate
CID 163091523
[(6E,9S,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 163193036
[(6Z,10Z)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] (E)-2-methylbut-2-enoate
CID 22298494
[(7S,9S,10Z,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085906
[(7S,9R,10E,11aR)-7-acetyloxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 163085907
[(5Z,7S,9R,11aR)-7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 163194481
[7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 162921902
[(1R,2E,4R,11S,12S)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045998
[(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
[(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
(3-hydroxy-5-oxocyclopenten-1-yl)methyl acetate
CID 142487361

Frequently Asked Questions

What is the IUPAC name of [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The IUPAC name of [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate (CID 163011468) is [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate.
What is the SMILES notation for [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The canonical SMILES for [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is C=C1CCC2=C(COC(C)=O)C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC1=O.
What is the InChIKey of [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
The InChIKey is YGOJEPPXDYYQTN-DAASWOGBSA-N. The full InChI is InChI=1S/C17H20O6/c1-9-4-5-12-13(8-22-11(3)18)17(21)23-16(12)6-10(2)15(20)7-14(9)19/h6,15-16,20H,1,4-5,7-8H2,2-3H3/b10-6+/t15-,16-/m0/s1.
What are the key properties of [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate?
[(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate has a molecular weight of 320.34 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10E,11aS)-9-hydroxy-10-methyl-6-methylidene-2,7-dioxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate is sourced from PubChem (CID 163011468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).