(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

C18H25NO5 — CID 59426518

IUPAC(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
SMILESCC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N(C)C)[C@H]12)OCCO4
InChIInChI=1S/C18H25NO5/c1-10-14-13(17(21)24-10)8-11-9-18(22-6-7-23-18)5-4-12(11)15(14)16(20)19(2)3/h8,10,12-15H,4-7,9H2,1-3H3/t10?,12-,13-,14-,15+/m1/s1
InChIKeyGFWVTOCBWBMHHO-OLOOJZQVSA-N
MW335.40 g/mol
LogP1.35
Rot. Bonds1

About (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

(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 (PubChem CID 59426518) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59426518
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name(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
SMILESCC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N(C)C)[C@H]12)OCCO4
InChIInChI=1S/C18H25NO5/c1-10-14-13(17(21)24-10)8-11-9-18(22-6-7-23-18)5-4-12(11)15(14)16(20)19(2)3/h8,10,12-15H,4-7,9H2,1-3H3/t10?,12-,13-,14-,15+/m1/s1
InChIKeyGFWVTOCBWBMHHO-OLOOJZQVSA-N
XLogP1.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N(C)C)[C@H]12)OCCO4.
What is the InChIKey of (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?
The InChIKey is GFWVTOCBWBMHHO-OLOOJZQVSA-N. The full InChI is InChI=1S/C18H25NO5/c1-10-14-13(17(21)24-10)8-11-9-18(22-6-7-23-18)5-4-12(11)15(14)16(20)19(2)3/h8,10,12-15H,4-7,9H2,1-3H3/t10?,12-,13-,14-,15+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 335.40 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59426518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).