tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate

C24H26O4 — CID 139191645

IUPACtert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate
SMILESC[C@@H]1C(=O)O[C@H]2c3ccccc3C[C@@]2(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C24H26O4/c1-15-19(16-10-6-5-7-11-16)24(22(26)28-23(2,3)4)14-17-12-8-9-13-18(17)20(24)27-21(15)25/h5-13,15,19-20H,14H2,1-4H3/t15-,19-,20-,24+/m0/s1
InChIKeyKPWOPRQTKFLSSQ-YTCTWSIISA-N
MW378.47 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate

tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate (PubChem CID 139191645) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate
PubChem CID139191645
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Nametert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate
SMILESC[C@@H]1C(=O)O[C@H]2c3ccccc3C[C@@]2(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C24H26O4/c1-15-19(16-10-6-5-7-11-16)24(22(26)28-23(2,3)4)14-17-12-8-9-13-18(17)20(24)27-21(15)25/h5-13,15,19-20H,14H2,1-4H3/t15-,19-,20-,24+/m0/s1
InChIKeyKPWOPRQTKFLSSQ-YTCTWSIISA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate?
The IUPAC name of tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate (CID 139191645) is tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate?
The canonical SMILES for tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate is C[C@@H]1C(=O)O[C@H]2c3ccccc3C[C@@]2(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate?
The InChIKey is KPWOPRQTKFLSSQ-YTCTWSIISA-N. The full InChI is InChI=1S/C24H26O4/c1-15-19(16-10-6-5-7-11-16)24(22(26)28-23(2,3)4)14-17-12-8-9-13-18(17)20(24)27-21(15)25/h5-13,15,19-20H,14H2,1-4H3/t15-,19-,20-,24+/m0/s1.
What are the key properties of tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate?
tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S,4aR,9bS)-3-methyl-2-oxo-4-phenyl-3,4,5,9b-tetrahydroindeno[1,2-b]pyran-4a-carboxylate is sourced from PubChem (CID 139191645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).