(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one

C15H20O4 — CID 70859664

IUPAC(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3C[C@H]12)OCCO4
InChIInChI=1S/C15H20O4/c1-9-12-6-10-2-3-15(17-4-5-18-15)8-11(10)7-13(12)14(16)19-9/h7,9-10,12-13H,2-6,8H2,1H3/t9-,10+,12-,13-/m1/s1
InChIKeySERADVFMOYPMCQ-LYIQGSDWSA-N
MW264.32 g/mol
LogP2.04
Rot. Bonds

About (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one

(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one (PubChem CID 70859664) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one.

Molecular Properties

Compound Name(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
PubChem CID70859664
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3C[C@H]12)OCCO4
InChIInChI=1S/C15H20O4/c1-9-12-6-10-2-3-15(17-4-5-18-15)8-11(10)7-13(12)14(16)19-9/h7,9-10,12-13H,2-6,8H2,1H3/t9-,10+,12-,13-/m1/s1
InChIKeySERADVFMOYPMCQ-LYIQGSDWSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one 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 (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one?
The IUPAC name of (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one (CID 70859664) is (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[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 (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one?
The canonical SMILES for (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one is C[C@H]1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3C[C@H]12)OCCO4.
What is the InChIKey of (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one?
The InChIKey is SERADVFMOYPMCQ-LYIQGSDWSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-12-6-10-2-3-15(17-4-5-18-15)8-11(10)7-13(12)14(16)19-9/h7,9-10,12-13H,2-6,8H2,1H3/t9-,10+,12-,13-/m1/s1.
What are the key properties of (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one?
(1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one has a molecular weight of 264.32 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'aR,8'aS,9'aS)-1'-methylspiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-3'-one is sourced from PubChem (CID 70859664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).