(4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one

C14H18O3 — CID 146366496

IUPAC(4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one
SMILESCC1=C[C@@]2(CC[C@H]3CC=C(C)C(=O)[C@@H]3O2)OC1
InChIInChI=1S/C14H18O3/c1-9-7-14(16-8-9)6-5-11-4-3-10(2)12(15)13(11)17-14/h3,7,11,13H,4-6,8H2,1-2H3/t11-,13-,14+/m1/s1
InChIKeyGQYIBTVICMCDHK-BNOWGMLFSA-N
MW234.29 g/mol
LogP2.37
Rot. Bonds

About (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one

(4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one (PubChem CID 146366496) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one.

Molecular Properties

Compound Name(4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one
PubChem CID146366496
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one
SMILESCC1=C[C@@]2(CC[C@H]3CC=C(C)C(=O)[C@@H]3O2)OC1
InChIInChI=1S/C14H18O3/c1-9-7-14(16-8-9)6-5-11-4-3-10(2)12(15)13(11)17-14/h3,7,11,13H,4-6,8H2,1-2H3/t11-,13-,14+/m1/s1
InChIKeyGQYIBTVICMCDHK-BNOWGMLFSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-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 (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one?
The IUPAC name of (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one (CID 146366496) is (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one.
What is the SMILES notation for (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one?
The canonical SMILES for (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one is CC1=C[C@@]2(CC[C@H]3CC=C(C)C(=O)[C@@H]3O2)OC1.
What is the InChIKey of (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one?
The InChIKey is GQYIBTVICMCDHK-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H18O3/c1-9-7-14(16-8-9)6-5-11-4-3-10(2)12(15)13(11)17-14/h3,7,11,13H,4-6,8H2,1-2H3/t11-,13-,14+/m1/s1.
What are the key properties of (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one?
(4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one has a molecular weight of 234.29 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5S,8'aR)-3,7'-dimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one is sourced from PubChem (CID 146366496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).