(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide

C23H35NO4 — CID 67952418

IUPAC(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide
SMILESCC(C)N(C(=O)[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2CC3(CCCO3)CC[C@H]21)C(C)C
InChIInChI=1S/C23H35NO4/c1-13(2)24(14(3)4)21(25)20-17-7-9-23(8-6-10-27-23)12-16(17)11-18-19(20)15(5)28-22(18)26/h11,13-15,17-20H,6-10,12H2,1-5H3/t15-,17-,18-,19-,20+,23?/m1/s1
InChIKeyGTCKLSSAGKSWOE-DCHTUSCLSA-N
MW389.54 g/mol
LogP3.71
Rot. Bonds3

About (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide

(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide (PubChem CID 67952418) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide.

Molecular Properties

Compound Name(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide
PubChem CID67952418
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide
SMILESCC(C)N(C(=O)[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2CC3(CCCO3)CC[C@H]21)C(C)C
InChIInChI=1S/C23H35NO4/c1-13(2)24(14(3)4)21(25)20-17-7-9-23(8-6-10-27-23)12-16(17)11-18-19(20)15(5)28-22(18)26/h11,13-15,17-20H,6-10,12H2,1-5H3/t15-,17-,18-,19-,20+,23?/m1/s1
InChIKeyGTCKLSSAGKSWOE-DCHTUSCLSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide with MolForge

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Related Compounds

(3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide
CID 58712722
(3'aR,8'aS,9'S,9'aS)-1'-methyl-9'-(morpholine-4-carbonyl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
CID 59426512
(3'aR,8'aS,9'S,9'aS)-N,N,1'-trimethyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide
CID 59426518
(1'R,3'aR,8'aS,9'S,9'aS)-1'-methyl-3'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxamide
CID 59546397
(1'S,4'R,5'R,8'R)-5'-methyl-7'-oxo-N,N-di(propan-2-yl)spiro[1,3-dioxolane-2,12'-6-oxatetracyclo[8.4.0.01,3.04,8]tetradec-9-ene]-3'-carboxamide
CID 143261750

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide?
The IUPAC name of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide (CID 67952418) is (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide.
What is the SMILES notation for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide?
The canonical SMILES for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide is CC(C)N(C(=O)[C@@H]1[C@@H]2[C@@H](C)OC(=O)[C@@H]2C=C2CC3(CCCO3)CC[C@H]21)C(C)C.
What is the InChIKey of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide?
The InChIKey is GTCKLSSAGKSWOE-DCHTUSCLSA-N. The full InChI is InChI=1S/C23H35NO4/c1-13(2)24(14(3)4)21(25)20-17-7-9-23(8-6-10-27-23)12-16(17)11-18-19(20)15(5)28-22(18)26/h11,13-15,17-20H,6-10,12H2,1-5H3/t15-,17-,18-,19-,20+,23?/m1/s1.
What are the key properties of (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide?
(1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aS,9S,9aS)-1-methyl-3-oxo-N,N-di(propan-2-yl)spiro[1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran-6,2'-oxolane]-9-carboxamide is sourced from PubChem (CID 67952418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).