(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-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C22H32O4 — CID 11417093

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-acetyl-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]1C(C)=O)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C22H32O4/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)25-20(14)26-19(18)13(2)23/h14-16,18-20H,1,6-11H2,2-5H3/t14-,15-,16+,18+,19-,20+,22-/m1/s1
InChIKeyICKXGTZEFSFJCW-LGZGXYNGSA-N
MW360.49 g/mol
LogP4.28
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-acetyl-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-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 11417093) has the molecular formula C22H32O4 and a molecular weight of 360.49 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-acetyl-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-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
PubChem CID11417093
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
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-acetyl-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]1C(C)=O)[C@H]1CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C22H32O4/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)25-20(14)26-19(18)13(2)23/h14-16,18-20H,1,6-11H2,2-5H3/t14-,15-,16+,18+,19-,20+,22-/m1/s1
InChIKeyICKXGTZEFSFJCW-LGZGXYNGSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-acetyl-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-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 11417093) 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-acetyl-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-acetyl-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-acetyl-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]1C(C)=O)[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-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The InChIKey is ICKXGTZEFSFJCW-LGZGXYNGSA-N. The full InChI is InChI=1S/C22H32O4/c1-12(15-7-8-16-21(3,4)9-6-10-22(15,16)5)18-14-11-17(24)25-20(14)26-19(18)13(2)23/h14-16,18-20H,1,6-11H2,2-5H3/t14-,15-,16+,18+,19-,20+,22-/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-acetyl-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-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 360.49 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 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-acetyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 11417093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).