(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

C25H33O6- — CID 155818800

IUPAC(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
SMILESCC1=C2O[C@@]3(C[C@]2(C)C(C)=C(C(=O)[O-])C1=O)[C@@H](C)CC[C@H]1C(C)(C)OC(=O)CC[C@@]13C
InChIInChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1
InChIKeyCQIYAXMUJHIADR-CQOOHDILSA-M
MW429.53 g/mol
LogP3.24
Rot. Bonds1

About (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

(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 155818800) has the molecular formula C25H33O6- and a molecular weight of 429.53 g/mol. Its IUPAC name is (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 Name(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 CID155818800
Molecular FormulaC25H33O6-
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name(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
SMILESCC1=C2O[C@@]3(C[C@]2(C)C(C)=C(C(=O)[O-])C1=O)[C@@H](C)CC[C@H]1C(C)(C)OC(=O)CC[C@@]13C
InChIInChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1
InChIKeyCQIYAXMUJHIADR-CQOOHDILSA-M
XLogP3.24
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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 (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 155818800) is (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 (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 (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 CC1=C2O[C@@]3(C[C@]2(C)C(C)=C(C(=O)[O-])C1=O)[C@@H](C)CC[C@H]1C(C)(C)OC(=O)CC[C@@]13C.
What is the InChIKey of (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 CQIYAXMUJHIADR-CQOOHDILSA-M. The full InChI is InChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1.
What are the key properties of (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?
(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 429.53 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 155818800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).