(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C21H32O4 — CID 46229186

IUPAC(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESC=C([C@H]1[C@H]2CC(=O)O[C@H]2O[C@@H]1CO)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H32O4/c1-12(18-13-10-17(23)25-19(13)24-15(18)11-22)14-6-7-16-20(2,3)8-5-9-21(14,16)4/h13-16,18-19,22H,1,5-11H2,2-4H3/t13-,14-,15-,16+,18+,19-,21-/m1/s1
InChIKeyILGCQYWVUGZROS-IMKKVUBGSA-N
MW348.48 g/mol
LogP3.68
Rot. Bonds3

About (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 46229186) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

Molecular Properties

Compound Name(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
PubChem CID46229186
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESC=C([C@H]1[C@H]2CC(=O)O[C@H]2O[C@@H]1CO)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H32O4/c1-12(18-13-10-17(23)25-19(13)24-15(18)11-22)14-6-7-16-20(2,3)8-5-9-21(14,16)4/h13-16,18-19,22H,1,5-11H2,2-4H3/t13-,14-,15-,16+,18+,19-,21-/m1/s1
InChIKeyILGCQYWVUGZROS-IMKKVUBGSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-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 (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The IUPAC name of (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 46229186) is (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.
What is the SMILES notation for (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The canonical SMILES for (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is C=C([C@H]1[C@H]2CC(=O)O[C@H]2O[C@@H]1CO)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The InChIKey is ILGCQYWVUGZROS-IMKKVUBGSA-N. The full InChI is InChI=1S/C21H32O4/c1-12(18-13-10-17(23)25-19(13)24-15(18)11-22)14-6-7-16-20(2,3)8-5-9-21(14,16)4/h13-16,18-19,22H,1,5-11H2,2-4H3/t13-,14-,15-,16+,18+,19-,21-/m1/s1.
What are the key properties of (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 348.48 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-2-(hydroxymethyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 46229186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).