(4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole

C20H25NO2 — CID 147673696

IUPAC(4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)CC[C@H](Cc3ccccc3)O[C@@H]12
InChIInChI=1S/C20H25NO2/c1-19(2)17-15(13-21-23-17)12-20(3)10-9-16(22-18(19)20)11-14-7-5-4-6-8-14/h4-8,13,16,18H,9-12H2,1-3H3/t16-,18+,20+/m1/s1
InChIKeyGNSXRSWZHWRFRP-KPFFTGBYSA-N
MW311.43 g/mol
LogP4.30
Rot. Bonds2

About (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole

(4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole (PubChem CID 147673696) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole.

Molecular Properties

Compound Name(4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
PubChem CID147673696
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name(4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
SMILESCC1(C)c2oncc2C[C@]2(C)CC[C@H](Cc3ccccc3)O[C@@H]12
InChIInChI=1S/C20H25NO2/c1-19(2)17-15(13-21-23-17)12-20(3)10-9-16(22-18(19)20)11-14-7-5-4-6-8-14/h4-8,13,16,18H,9-12H2,1-3H3/t16-,18+,20+/m1/s1
InChIKeyGNSXRSWZHWRFRP-KPFFTGBYSA-N
XLogP4.30
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The IUPAC name of (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole (CID 147673696) is (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole.
What is the SMILES notation for (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The canonical SMILES for (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole is CC1(C)c2oncc2C[C@]2(C)CC[C@H](Cc3ccccc3)O[C@@H]12.
What is the InChIKey of (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The InChIKey is GNSXRSWZHWRFRP-KPFFTGBYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-19(2)17-15(13-21-23-17)12-20(3)10-9-16(22-18(19)20)11-14-7-5-4-6-8-14/h4-8,13,16,18H,9-12H2,1-3H3/t16-,18+,20+/m1/s1.
What are the key properties of (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
(4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole has a molecular weight of 311.43 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole is sourced from PubChem (CID 147673696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).