[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate

C20H26O6 — CID 162966737

IUPAC[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate
SMILESCCC(=O)O[C@H]1C/C=C(\C)CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C/1C
InChIInChI=1S/C20H26O6/c1-5-19(22)25-17-9-7-12(2)6-8-15-16(11-24-14(4)21)20(23)26-18(15)10-13(17)3/h7,10,17-18H,5-6,8-9,11H2,1-4H3/b12-7+,13-10+/t17-,18+/m0/s1
InChIKeyZHSMTXSVUWPNHP-KGFACNRXSA-N
MW362.42 g/mol
LogP3.17
Rot. Bonds4

About [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate

[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate (PubChem CID 162966737) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate.

Molecular Properties

Compound Name[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate
PubChem CID162966737
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate
SMILESCCC(=O)O[C@H]1C/C=C(\C)CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C/1C
InChIInChI=1S/C20H26O6/c1-5-19(22)25-17-9-7-12(2)6-8-15-16(11-24-14(4)21)20(23)26-18(15)10-13(17)3/h7,10,17-18H,5-6,8-9,11H2,1-4H3/b12-7+,13-10+/t17-,18+/m0/s1
InChIKeyZHSMTXSVUWPNHP-KGFACNRXSA-N
XLogP3.17
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate with MolForge

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Related Compounds

[(4S,6Z,9E,11E)-3-(acetyloxymethyl)-6,10-dimethyl-2,8-dioxo-4,5-dihydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 132489971
16-Oxosarcoglaucol Acetate
CID 11384096
(5E,9E,11aS)-3,6,10-Trimethyl-7,8,11,11a-tetrahydrocyclodeca[b]furan-2(4H)-one
CID 44593362
13-Acetoxy 3beta-tigloyl-germacra-1(10)E,4E,7(11)-trien-12,6alpha-olide
CID 643636
(+)-sarcophytoxin B
CID 14705435
[(7S,9S,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 13895749
[(7S,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 14021314
[(7R,9S,10E,11aR)-7-hydroxy-3-(hydroxymethyl)-10-methyl-6-methylidene-2-oxo-4,5,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 14021315
[(5Z,7S,9R,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-2-oxo-7,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-3-yl]methyl acetate
CID 44627707
[(5S,6E,9S,10E,11aR)-5-acetyloxy-3-(hydroxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] acetate
CID 101936581
[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] 3-methylbutanoate
CID 162989713
[(6Z,10E,11aR)-3,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 163000326

Frequently Asked Questions

What is the IUPAC name of [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate?
The IUPAC name of [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate (CID 162966737) is [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate.
What is the SMILES notation for [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate?
The canonical SMILES for [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate is CCC(=O)O[C@H]1C/C=C(\C)CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C/1C.
What is the InChIKey of [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate?
The InChIKey is ZHSMTXSVUWPNHP-KGFACNRXSA-N. The full InChI is InChI=1S/C20H26O6/c1-5-19(22)25-17-9-7-12(2)6-8-15-16(11-24-14(4)21)20(23)26-18(15)10-13(17)3/h7,10,17-18H,5-6,8-9,11H2,1-4H3/b12-7+,13-10+/t17-,18+/m0/s1.
What are the key properties of [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate?
[(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate has a molecular weight of 362.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E,9S,10E,11aR)-3-(acetyloxymethyl)-6,10-dimethyl-2-oxo-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-9-yl] propanoate is sourced from PubChem (CID 162966737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).