(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione

C15H18O4 — CID 138965416

IUPAC(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
SMILESCC1=C[C@@]2(C[C@H](C)[C@H]3CC=C(C)C(=O)[C@@H]3O2)OC1=O
InChIInChI=1S/C15H18O4/c1-8-4-5-11-9(2)6-15(18-13(11)12(8)16)7-10(3)14(17)19-15/h4,7,9,11,13H,5-6H2,1-3H3/t9-,11+,13+,15+/m0/s1
InChIKeyKWPMLXVTPVBVIU-AGNJHWRGSA-N
MW262.30 g/mol
LogP2.15
Rot. Bonds

About (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione

(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione (PubChem CID 138965416) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione.

Molecular Properties

Compound Name(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
PubChem CID138965416
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione
SMILESCC1=C[C@@]2(C[C@H](C)[C@H]3CC=C(C)C(=O)[C@@H]3O2)OC1=O
InChIInChI=1S/C15H18O4/c1-8-4-5-11-9(2)6-15(18-13(11)12(8)16)7-10(3)14(17)19-15/h4,7,9,11,13H,5-6H2,1-3H3/t9-,11+,13+,15+/m0/s1
InChIKeyKWPMLXVTPVBVIU-AGNJHWRGSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione 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 (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione?
The IUPAC name of (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione (CID 138965416) is (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione.
What is the SMILES notation for (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione?
The canonical SMILES for (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione is CC1=C[C@@]2(C[C@H](C)[C@H]3CC=C(C)C(=O)[C@@H]3O2)OC1=O.
What is the InChIKey of (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione?
The InChIKey is KWPMLXVTPVBVIU-AGNJHWRGSA-N. The full InChI is InChI=1S/C15H18O4/c1-8-4-5-11-9(2)6-15(18-13(11)12(8)16)7-10(3)14(17)19-15/h4,7,9,11,13H,5-6H2,1-3H3/t9-,11+,13+,15+/m0/s1.
What are the key properties of (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione?
(2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione has a molecular weight of 262.30 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,8aR)-3',4,7-trimethylspiro[4,4a,5,8a-tetrahydro-3H-chromene-2,5'-furan]-2',8-dione is sourced from PubChem (CID 138965416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).