tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate

C23H26O4 — CID 138977590

IUPACtert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CCC[C@]1(O)Oc1ccccc1[C@@H]2c1ccccc1
InChIInChI=1S/C23H26O4/c1-21(2,3)27-20(24)22-14-9-15-23(22,25)26-18-13-8-7-12-17(18)19(22)16-10-5-4-6-11-16/h4-8,10-13,19,25H,9,14-15H2,1-3H3/t19-,22-,23-/m0/s1
InChIKeyKBQNNONNABXFEH-VJBMBRPKSA-N
MW366.46 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate

tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate (PubChem CID 138977590) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate
PubChem CID138977590
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Nametert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]12CCC[C@]1(O)Oc1ccccc1[C@@H]2c1ccccc1
InChIInChI=1S/C23H26O4/c1-21(2,3)27-20(24)22-14-9-15-23(22,25)26-18-13-8-7-12-17(18)19(22)16-10-5-4-6-11-16/h4-8,10-13,19,25H,9,14-15H2,1-3H3/t19-,22-,23-/m0/s1
InChIKeyKBQNNONNABXFEH-VJBMBRPKSA-N
XLogP4.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate?
The IUPAC name of tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate (CID 138977590) is tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate.
What is the SMILES notation for tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate?
The canonical SMILES for tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate is CC(C)(C)OC(=O)[C@@]12CCC[C@]1(O)Oc1ccccc1[C@@H]2c1ccccc1.
What is the InChIKey of tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate?
The InChIKey is KBQNNONNABXFEH-VJBMBRPKSA-N. The full InChI is InChI=1S/C23H26O4/c1-21(2,3)27-20(24)22-14-9-15-23(22,25)26-18-13-8-7-12-17(18)19(22)16-10-5-4-6-11-16/h4-8,10-13,19,25H,9,14-15H2,1-3H3/t19-,22-,23-/m0/s1.
What are the key properties of tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate?
tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,9S,9aR)-3a-hydroxy-9-phenyl-1,2,3,9-tetrahydrocyclopenta[b]chromene-9a-carboxylate is sourced from PubChem (CID 138977590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).