[(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate

C19H22O6 — CID 163188113

IUPAC[(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2[C@@H](/C=C(/C)CC=C=C(C)C[C@H]2OC(C)=O)OC1=O
InChIInChI=1S/C19H22O6/c1-11-6-5-7-12(2)9-17-18(16(8-11)24-14(4)21)15(19(22)25-17)10-23-13(3)20/h5,9,16-17H,7-8,10H2,1-4H3/b12-9-/t6?,16-,17-/m1/s1
InChIKeyILGAJWKWEBJQAQ-AYAAJPIVSA-N
MW346.38 g/mol
LogP2.54
Rot. Bonds3

About [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate

[(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate (PubChem CID 163188113) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate
PubChem CID163188113
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate
SMILESCC(=O)OCC1=C2[C@@H](/C=C(/C)CC=C=C(C)C[C@H]2OC(C)=O)OC1=O
InChIInChI=1S/C19H22O6/c1-11-6-5-7-12(2)9-17-18(16(8-11)24-14(4)21)15(19(22)25-17)10-23-13(3)20/h5,9,16-17H,7-8,10H2,1-4H3/b12-9-/t6?,16-,17-/m1/s1
InChIKeyILGAJWKWEBJQAQ-AYAAJPIVSA-N
XLogP2.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.54
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'}

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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] propanoate
CID 162966737
[(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

Frequently Asked Questions

What is the IUPAC name of [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate?
The IUPAC name of [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate (CID 163188113) is [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate.
What is the SMILES notation for [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate?
The canonical SMILES for [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate is CC(=O)OCC1=C2[C@@H](/C=C(/C)CC=C=C(C)C[C@H]2OC(C)=O)OC1=O.
What is the InChIKey of [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate?
The InChIKey is ILGAJWKWEBJQAQ-AYAAJPIVSA-N. The full InChI is InChI=1S/C19H22O6/c1-11-6-5-7-12(2)9-17-18(16(8-11)24-14(4)21)15(19(22)25-17)10-23-13(3)20/h5,9,16-17H,7-8,10H2,1-4H3/b12-9-/t6?,16-,17-/m1/s1.
What are the key properties of [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate?
[(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate has a molecular weight of 346.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,10Z,11aR)-4-acetyloxy-6,10-dimethyl-2-oxo-4,5,9,11a-tetrahydrocyclodeca[b]furan-3-yl]methyl acetate is sourced from PubChem (CID 163188113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).