[(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate

C19H24O6 — CID 162673638

IUPAC[(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C19H24O6/c1-10-6-15(23-13(4)20)8-11(2)17(24-14(5)21)9-16-12(3)19(22)25-18(16)7-10/h6,15-18H,2-3,7-9H2,1,4-5H3/b10-6+/t15-,16+,17-,18-/m0/s1
InChIKeyIFKMQWYIPOPWJS-XQMWBSHMSA-N
MW348.40 g/mol
LogP2.63
Rot. Bonds2

About [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate

[(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate (PubChem CID 162673638) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate
PubChem CID162673638
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate
SMILESC=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OC(C)=O
InChIInChI=1S/C19H24O6/c1-10-6-15(23-13(4)20)8-11(2)17(24-14(5)21)9-16-12(3)19(22)25-18(16)7-10/h6,15-18H,2-3,7-9H2,1,4-5H3/b10-6+/t15-,16+,17-,18-/m0/s1
InChIKeyIFKMQWYIPOPWJS-XQMWBSHMSA-N
XLogP2.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.63
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate?
The IUPAC name of [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate (CID 162673638) is [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate.
What is the SMILES notation for [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate?
The canonical SMILES for [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate is C=C1C[C@@H](OC(C)=O)/C=C(\C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OC(C)=O.
What is the InChIKey of [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate?
The InChIKey is IFKMQWYIPOPWJS-XQMWBSHMSA-N. The full InChI is InChI=1S/C19H24O6/c1-10-6-15(23-13(4)20)8-11(2)17(24-14(5)21)9-16-12(3)19(22)25-18(16)7-10/h6,15-18H,2-3,7-9H2,1,4-5H3/b10-6+/t15-,16+,17-,18-/m0/s1.
What are the key properties of [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate?
[(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate has a molecular weight of 348.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,8R,9E,11aS)-8-acetyloxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] acetate is sourced from PubChem (CID 162673638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).