[(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

C17H22O6 — CID 163194481

IUPAC[(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
SMILESCC(=O)O[C@@H]1C[C@H](O)/C(C)=C\CC2=C(CO)C(=O)O[C@@H]2C=C1C
InChIInChI=1S/C17H22O6/c1-9-4-5-12-13(8-18)17(21)23-16(12)6-10(2)15(7-14(9)20)22-11(3)19/h4,6,14-16,18,20H,5,7-8H2,1-3H3/b9-4-,10-6?/t14-,15+,16+/m0/s1
InChIKeyUNANNKAWBHGWLX-QZMOIMALSA-N
MW322.36 g/mol
LogP1.18
Rot. Bonds2

About [(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

[(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 (PubChem CID 163194481) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163194481
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C[C@H](O)/C(C)=C\CC2=C(CO)C(=O)O[C@@H]2C=C1C
InChIInChI=1S/C17H22O6/c1-9-4-5-12-13(8-18)17(21)23-16(12)6-10(2)15(7-14(9)20)22-11(3)19/h4,6,14-16,18,20H,5,7-8H2,1-3H3/b9-4-,10-6?/t14-,15+,16+/m0/s1
InChIKeyUNANNKAWBHGWLX-QZMOIMALSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[7-hydroxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 162921902
[(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
[(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
[(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
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 5317283
[(3aR,4R,5E,7S,9S,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 131878049
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 163007841
[6,9-dihydroxy-3-(hydroxymethyl)-9-methyl-2-oxo-4,5,5a,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl] acetate
CID 162817327

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C[C@H](O)/C(C)=C\CC2=C(CO)C(=O)O[C@@H]2C=C1C.
What is the InChIKey of [(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?
The InChIKey is UNANNKAWBHGWLX-QZMOIMALSA-N. The full InChI is InChI=1S/C17H22O6/c1-9-4-5-12-13(8-18)17(21)23-16(12)6-10(2)15(7-14(9)20)22-11(3)19/h4,6,14-16,18,20H,5,7-8H2,1-3H3/b9-4-,10-6?/t14-,15+,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 322.36 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163194481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).