(2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one

C19H26O3 — CID 139117279

IUPAC(2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one
SMILESCC(C)(C)[C@@H]1CC(=O)[C@]2(Cc3ccccc3)CCCO[C@@H]2O1
InChIInChI=1S/C19H26O3/c1-18(2,3)16-12-15(20)19(10-7-11-21-17(19)22-16)13-14-8-5-4-6-9-14/h4-6,8-9,16-17H,7,10-13H2,1-3H3/t16-,17+,19+/m0/s1
InChIKeyCCTIFFZNLNHTEU-YQVWRLOYSA-N
MW302.41 g/mol
LogP3.76
Rot. Bonds2

About (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one

(2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one (PubChem CID 139117279) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one.

Molecular Properties

Compound Name(2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one
PubChem CID139117279
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one
SMILESCC(C)(C)[C@@H]1CC(=O)[C@]2(Cc3ccccc3)CCCO[C@@H]2O1
InChIInChI=1S/C19H26O3/c1-18(2,3)16-12-15(20)19(10-7-11-21-17(19)22-16)13-14-8-5-4-6-9-14/h4-6,8-9,16-17H,7,10-13H2,1-3H3/t16-,17+,19+/m0/s1
InChIKeyCCTIFFZNLNHTEU-YQVWRLOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one?
The IUPAC name of (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one (CID 139117279) is (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one.
What is the SMILES notation for (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one?
The canonical SMILES for (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one is CC(C)(C)[C@@H]1CC(=O)[C@]2(Cc3ccccc3)CCCO[C@@H]2O1.
What is the InChIKey of (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one?
The InChIKey is CCTIFFZNLNHTEU-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H26O3/c1-18(2,3)16-12-15(20)19(10-7-11-21-17(19)22-16)13-14-8-5-4-6-9-14/h4-6,8-9,16-17H,7,10-13H2,1-3H3/t16-,17+,19+/m0/s1.
What are the key properties of (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one?
(2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one has a molecular weight of 302.41 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,8aR)-4a-benzyl-2-tert-butyl-2,3,5,6,7,8a-hexahydropyrano[2,3-b]pyran-4-one is sourced from PubChem (CID 139117279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).