methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate

C26H36O6 — CID 155818802

IUPACmethyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)OC(=O)CC[C@@]13C
InChIInChI=1S/C26H36O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1
InChIKeyYQWBCSIREWBSHS-MNKLQMRISA-N
MW444.57 g/mol
LogP4.67
Rot. Bonds1

About methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate

methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate (PubChem CID 155818802) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate
PubChem CID155818802
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Namemethyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate
SMILESCOC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)OC(=O)CC[C@@]13C
InChIInChI=1S/C26H36O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1
InChIKeyYQWBCSIREWBSHS-MNKLQMRISA-N
XLogP4.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate?
The IUPAC name of methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate (CID 155818802) is methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate?
The canonical SMILES for methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate is COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)OC(=O)CC[C@@]13C.
What is the InChIKey of methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate?
The InChIKey is YQWBCSIREWBSHS-MNKLQMRISA-N. The full InChI is InChI=1S/C26H36O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1.
What are the key properties of methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate?
methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5'aS,7'S,9'aR)-1',1',3a,4,5'a,7,7'-heptamethyl-3',6-dioxospiro[3H-1-benzofuran-2,6'-4,5,7,8,9,9a-hexahydrobenzo[c]oxepine]-5-carboxylate is sourced from PubChem (CID 155818802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).