(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

C20H27NO6 — CID 59426512

IUPAC(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
SMILESCC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N3CCOCC3)[C@H]12)OCCO4
InChIInChI=1S/C20H27NO6/c1-12-16-15(19(23)27-12)10-13-11-20(25-8-9-26-20)3-2-14(13)17(16)18(22)21-4-6-24-7-5-21/h10,12,14-17H,2-9,11H2,1H3/t12?,14-,15-,16-,17+/m1/s1
InChIKeyYPZUDSJMFCDWAQ-LJWMNGLYSA-N
MW377.44 g/mol
LogP1.12
Rot. Bonds1

About (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

(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 (PubChem CID 59426512) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59426512
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Name(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
SMILESCC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N3CCOCC3)[C@H]12)OCCO4
InChIInChI=1S/C20H27NO6/c1-12-16-15(19(23)27-12)10-13-11-20(25-8-9-26-20)3-2-14(13)17(16)18(22)21-4-6-24-7-5-21/h10,12,14-17H,2-9,11H2,1H3/t12?,14-,15-,16-,17+/m1/s1
InChIKeyYPZUDSJMFCDWAQ-LJWMNGLYSA-N
XLogP1.12
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3[C@H](C(=O)N3CCOCC3)[C@H]12)OCCO4.
What is the InChIKey of (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?
The InChIKey is YPZUDSJMFCDWAQ-LJWMNGLYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-12-16-15(19(23)27-12)10-13-11-20(25-8-9-26-20)3-2-14(13)17(16)18(22)21-4-6-24-7-5-21/h10,12,14-17H,2-9,11H2,1H3/t12?,14-,15-,16-,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 377.44 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59426512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).