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

C16H25NO2 — CID 152958258

IUPAC(4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
SMILESCC(C)[C@@H]1CC[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2O1
InChIInChI=1S/C16H25NO2/c1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h9-10,12,14H,6-8H2,1-5H3/t12-,14-,16-/m0/s1
InChIKeyUQBHFHZFQLLTND-NOLJZWGESA-N
MW263.38 g/mol
LogP3.72
Rot. Bonds1

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

(4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole (PubChem CID 152958258) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole.

Molecular Properties

Compound Name(4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
PubChem CID152958258
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
SMILESCC(C)[C@@H]1CC[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2O1
InChIInChI=1S/C16H25NO2/c1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h9-10,12,14H,6-8H2,1-5H3/t12-,14-,16-/m0/s1
InChIKeyUQBHFHZFQLLTND-NOLJZWGESA-N
XLogP3.72
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The IUPAC name of (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole (CID 152958258) is (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole.
What is the SMILES notation for (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The canonical SMILES for (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole is CC(C)[C@@H]1CC[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2O1.
What is the InChIKey of (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The InChIKey is UQBHFHZFQLLTND-NOLJZWGESA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h9-10,12,14H,6-8H2,1-5H3/t12-,14-,16-/m0/s1.
What are the key properties of (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
(4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole has a molecular weight of 263.38 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole is sourced from PubChem (CID 152958258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).