(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate

C19H26O6 — CID 75111168

IUPAC(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
SMILESCC(=O)OC1CC=C(C)C(OC(C)=O)CC2C(C=C1C)OC(=O)C2C
InChIInChI=1S/C19H26O6/c1-10-6-7-16(23-13(4)20)11(2)8-18-15(12(3)19(22)25-18)9-17(10)24-14(5)21/h6,8,12,15-18H,7,9H2,1-5H3
InChIKeyGOGQNNWYPKCAMI-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.71
Rot. Bonds2

About (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate

(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate (PubChem CID 75111168) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
PubChem CID75111168
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate
SMILESCC(=O)OC1CC=C(C)C(OC(C)=O)CC2C(C=C1C)OC(=O)C2C
InChIInChI=1S/C19H26O6/c1-10-6-7-16(23-13(4)20)11(2)8-18-15(12(3)19(22)25-18)9-17(10)24-14(5)21/h6,8,12,15-18H,7,9H2,1-5H3
InChIKeyGOGQNNWYPKCAMI-UHFFFAOYSA-N
XLogP2.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.71
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

[(3aS,5R)-5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
CID 91157353
[(3R,3aR,5R,6E,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 162918739
[(3S,3aS,5R,10E,11aR)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-5-yl] acetate
CID 163189636
[(6E,10E)-4-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 5319830
(3aR,5S,7aS)-5-hydroxy-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 131067489
[(3R,3aS,9S,11aR)-10-(hydroxymethyl)-3,6-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] acetate
CID 162898463
[(3aS)-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl] 2-methylbutanoate
CID 91524510
[(3aS,7R,10Z,11aR)-7-hydroxy-10-(hydroxymethyl)-3-methyl-6-methylidene-2-oxo-3,3a,4,5,7,8,9,11a-octahydrocyclodeca[b]furan-9-yl] acetate
CID 177483772
[(3aR,4R,6Z,9R,10Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 90473455
[(6Z,10Z)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 5370065
[(3aR,4R,6E,9R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
CID 5317285
[5-(2-acetyloxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] acetate
CID 10083656

Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate?
The IUPAC name of (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate (CID 75111168) is (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate.
What is the SMILES notation for (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate?
The canonical SMILES for (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate is CC(=O)OC1CC=C(C)C(OC(C)=O)CC2C(C=C1C)OC(=O)C2C.
What is the InChIKey of (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate?
The InChIKey is GOGQNNWYPKCAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-10-6-7-16(23-13(4)20)11(2)8-18-15(12(3)19(22)25-18)9-17(10)24-14(5)21/h6,8,12,15-18H,7,9H2,1-5H3.
What are the key properties of (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate?
(5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate has a molecular weight of 350.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-9-yl) acetate is sourced from PubChem (CID 75111168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).