[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate

C19H22O7 — CID 11728160

IUPAC[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)C1=O
InChIInChI=1S/C19H22O7/c1-9-6-7-14(24-12(4)20)10(2)8-15-16(11(3)19(23)26-15)18(17(9)22)25-13(5)21/h8,14-16,18H,1,3,6-7H2,2,4-5H3/b10-8-/t14-,15-,16+,18-/m0/s1
InChIKeyGDJYGYVFZKXFMT-ZHWRTDQLSA-N
MW362.38 g/mol
LogP1.81
Rot. Bonds2

About [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate

[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate (PubChem CID 11728160) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
PubChem CID11728160
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
SMILESC=C1CC[C@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)C1=O
InChIInChI=1S/C19H22O7/c1-9-6-7-14(24-12(4)20)10(2)8-15-16(11(3)19(23)26-15)18(17(9)22)25-13(5)21/h8,14-16,18H,1,3,6-7H2,2,4-5H3/b10-8-/t14-,15-,16+,18-/m0/s1
InChIKeyGDJYGYVFZKXFMT-ZHWRTDQLSA-N
XLogP1.81
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The IUPAC name of [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate (CID 11728160) is [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate.
What is the SMILES notation for [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The canonical SMILES for [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate is C=C1CC[C@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)C1=O.
What is the InChIKey of [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The InChIKey is GDJYGYVFZKXFMT-ZHWRTDQLSA-N. The full InChI is InChI=1S/C19H22O7/c1-9-6-7-14(24-12(4)20)10(2)8-15-16(11(3)19(23)26-15)18(17(9)22)25-13(5)21/h8,14-16,18H,1,3,6-7H2,2,4-5H3/b10-8-/t14-,15-,16+,18-/m0/s1.
What are the key properties of [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
[(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate has a molecular weight of 362.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,9S,10Z,11aS)-4-acetyloxy-10-methyl-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate is sourced from PubChem (CID 11728160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).