[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate

C17H22O6 — CID 177391174

IUPAC[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)CC(OC(C)=O)[C@@H]12
InChIInChI=1S/C17H22O6/c1-10-16-14(22-11(2)20)6-12(8-18)4-3-5-13(9-19)7-15(16)23-17(10)21/h4,7,14-16,18-19H,1,3,5-6,8-9H2,2H3/b12-4+,13-7+/t14?,15-,16-/m1/s1
InChIKeyZXKYODRDFWLGBW-ADOPNYOSSA-N
MW322.36 g/mol
LogP1.04
Rot. Bonds3

About [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate

[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate (PubChem CID 177391174) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
PubChem CID177391174
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)CC(OC(C)=O)[C@@H]12
InChIInChI=1S/C17H22O6/c1-10-16-14(22-11(2)20)6-12(8-18)4-3-5-13(9-19)7-15(16)23-17(10)21/h4,7,14-16,18-19H,1,3,5-6,8-9H2,2H3/b12-4+,13-7+/t14?,15-,16-/m1/s1
InChIKeyZXKYODRDFWLGBW-ADOPNYOSSA-N
XLogP1.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
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,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate with MolForge

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Related Compounds

[(3aR,4R,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162881718
[(6Z,10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 5359051
[(3aR,4R,6Z,10E,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate
CID 162953860
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163048112
[(3aR,4S,6E,10Z,11aR)-4-acetyloxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl acetate
CID 101277394
[10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162963138
(3aR,4S,11aR)-4-hydroxy-6,10-bis(hydroxymethyl)-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 91261071
(4-acetyloxy-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl)methyl acetate
CID 73074582
[6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162936799
[6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate
CID 163088599
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237

Frequently Asked Questions

What is the IUPAC name of [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate?
The IUPAC name of [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate (CID 177391174) is [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate.
What is the SMILES notation for [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate?
The canonical SMILES for [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate is C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)CC(OC(C)=O)[C@@H]12.
What is the InChIKey of [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate?
The InChIKey is ZXKYODRDFWLGBW-ADOPNYOSSA-N. The full InChI is InChI=1S/C17H22O6/c1-10-16-14(22-11(2)20)6-12(8-18)4-3-5-13(9-19)7-15(16)23-17(10)21/h4,7,14-16,18-19H,1,3,5-6,8-9H2,2H3/b12-4+,13-7+/t14?,15-,16-/m1/s1.
What are the key properties of [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate?
[(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6E,10E,11aR)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate is sourced from PubChem (CID 177391174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).