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

C20H26O6 — CID 12039271

IUPAC[(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC[C@@H]1OC
InChIInChI=1S/C20H26O6/c1-11(2)19(22)25-10-14-6-7-17(24-5)13(4)16(21)9-15-12(3)20(23)26-18(15)8-14/h8,11,15,17-18H,3-4,6-7,9-10H2,1-2,5H3/b14-8-/t15-,17-,18+/m0/s1
InChIKeyYLBYHUBFUJYTCZ-VQQUBSRJSA-N
MW362.42 g/mol
LogP2.53
Rot. Bonds4

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

[(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate (PubChem CID 12039271) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
PubChem CID12039271
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name[(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate
SMILESC=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC[C@@H]1OC
InChIInChI=1S/C20H26O6/c1-11(2)19(22)25-10-14-6-7-17(24-5)13(4)16(21)9-15-12(3)20(23)26-18(15)8-14/h8,11,15,17-18H,3-4,6-7,9-10H2,1-2,5H3/b14-8-/t15-,17-,18+/m0/s1
InChIKeyYLBYHUBFUJYTCZ-VQQUBSRJSA-N
XLogP2.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The IUPAC name of [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate (CID 12039271) is [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate is C=C1C(=O)C[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC[C@@H]1OC.
What is the InChIKey of [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
The InChIKey is YLBYHUBFUJYTCZ-VQQUBSRJSA-N. The full InChI is InChI=1S/C20H26O6/c1-11(2)19(22)25-10-14-6-7-17(24-5)13(4)16(21)9-15-12(3)20(23)26-18(15)8-14/h8,11,15,17-18H,3-4,6-7,9-10H2,1-2,5H3/b14-8-/t15-,17-,18+/m0/s1.
What are the key properties of [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate?
[(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate has a molecular weight of 362.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,10Z,11aR)-7-methoxy-3,6-dimethylidene-2,5-dioxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 12039271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).