[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate

C19H22O6 — CID 163050267

IUPAC[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate
SMILESCC(=O)OC1=C2[C@@H](OC(C)=O)CC(C)=C=CC/C(C)=C/C[C@H]2OC1=O
InChIInChI=1S/C19H22O6/c1-11-6-5-7-12(2)10-16(23-13(3)20)17-15(9-8-11)25-19(22)18(17)24-14(4)21/h5,8,15-16H,6,9-10H2,1-4H3/b11-8+/t7?,15-,16+/m1/s1
InChIKeySYBMRWBVSDYBKX-GQOFANNPSA-N
MW346.38 g/mol
LogP2.89
Rot. Bonds2

About [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate

[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate (PubChem CID 163050267) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate
PubChem CID163050267
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate
SMILESCC(=O)OC1=C2[C@@H](OC(C)=O)CC(C)=C=CC/C(C)=C/C[C@H]2OC1=O
InChIInChI=1S/C19H22O6/c1-11-6-5-7-12(2)10-16(23-13(3)20)17-15(9-8-11)25-19(22)18(17)24-14(4)21/h5,8,15-16H,6,9-10H2,1-4H3/b11-8+/t7?,15-,16+/m1/s1
InChIKeySYBMRWBVSDYBKX-GQOFANNPSA-N
XLogP2.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.89
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 [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate with MolForge

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Related Compounds

[(2R)-2-heptyl-5-oxo-2H-furan-3-yl] acetate
CID 102186229
3-methoxy-2-undecyl-2H-furan-5-one
CID 134857980
Methyl 5-hexyl-3-methyl-2,5-dihydrofuran-2-carboxylate
CID 134993209
Ethyl 6-oxo-3,4-dipentylpyran-2-carboxylate
CID 164685927
Ethyl 4-hexadecoxy-2-methyl-5-oxofuran-2-carboxylate
CID 101842024
(S)-6-[(s)-1-acetoxypentyl]-5,6-dihydro-4-methoxy-2H-pyran-2-one
CID 162980896
[1-acetyloxy-1-(5-oxo-2H-furan-3-yl)tridecan-2-yl] acetate
CID 18949908
(4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate
CID 25009283
Propyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)but-2-enoyloxy]-4-(oxolan-2-yl)but-2-enoate
CID 57195134
ethyl 2-octyl-5-oxo-4-prop-2-enoxy-2H-furan-3-carboxylate
CID 59180471
[(3S)-3,7-dimethyloct-6-enyl] 2,3,4-trimethyl-2,3-dihydrofuran-5-carboxylate
CID 59274595
2-(1,2-dimethoxyethyl)-4-methoxy-3-methyl-2H-furan-5-one
CID 134416123

Frequently Asked Questions

What is the IUPAC name of [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate?
The IUPAC name of [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate (CID 163050267) is [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate.
What is the SMILES notation for [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate?
The canonical SMILES for [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate is CC(=O)OC1=C2[C@@H](OC(C)=O)CC(C)=C=CC/C(C)=C/C[C@H]2OC1=O.
What is the InChIKey of [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate?
The InChIKey is SYBMRWBVSDYBKX-GQOFANNPSA-N. The full InChI is InChI=1S/C19H22O6/c1-11-6-5-7-12(2)10-16(23-13(3)20)17-15(9-8-11)25-19(22)18(17)24-14(4)21/h5,8,15-16H,6,9-10H2,1-4H3/b11-8+/t7?,15-,16+/m1/s1.
What are the key properties of [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate?
[(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate has a molecular weight of 346.38 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,10E,12aR)-3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl] acetate is sourced from PubChem (CID 163050267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).