(3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole

C10H17NO2 — CID 159785230

IUPAC(3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
SMILESCC1=NC2[C@H](O1)O[C@H](C)[C@@H](C)[C@@H]2C
InChIInChI=1S/C10H17NO2/c1-5-6(2)9-10(12-7(5)3)13-8(4)11-9/h5-7,9-10H,1-4H3/t5-,6-,7+,9?,10-/m0/s1
InChIKeyNHWBOCARKQSDPA-YVTZJMIZSA-N
MW183.25 g/mol
LogP1.82
Rot. Bonds

About (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole

(3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole (PubChem CID 159785230) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
PubChem CID159785230
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
SMILESCC1=NC2[C@H](O1)O[C@H](C)[C@@H](C)[C@@H]2C
InChIInChI=1S/C10H17NO2/c1-5-6(2)9-10(12-7(5)3)13-8(4)11-9/h5-7,9-10H,1-4H3/t5-,6-,7+,9?,10-/m0/s1
InChIKeyNHWBOCARKQSDPA-YVTZJMIZSA-N
XLogP1.82
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole with MolForge

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Related Compounds

(3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
CID 163941558
[(6R,7R)-6-acetyloxy-2,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 174135341
(5R)-2,3,4,5,6-pentamethyloxane
CID 59269885
[(7S)-2,6,7-trimethyl-3a,5,6,7,8,8a-hexahydrooxepino[3,2-d][1,3]oxazol-8-yl] acetate
CID 163894504
(3aS,4R,6aR)-2-methyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-4-ol
CID 11298005
[(3aS,5R,6S,7S,7aS)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 171395865
[(6R,7R)-6,7-diacetyloxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 118669933
(2R,3S,5R)-2-[[(3aR,6S,7aS)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118200058
1-(2,5-dimethyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone
CID 89210517
[(3aR,5R,6S,7R,7aR)-7-acetyloxy-2-methyl-5-(sulfooxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
CID 102284728
(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101412977
(3aR,5R,6S,7R,7aR)-6-[(2S,3S,4S,5S,6R)-6-butyl-3-hydroxy-4,5-dipropyloxan-2-yl]oxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-ol
CID 170056484

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The IUPAC name of (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole (CID 159785230) is (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole.
What is the SMILES notation for (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The canonical SMILES for (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole is CC1=NC2[C@H](O1)O[C@H](C)[C@@H](C)[C@@H]2C.
What is the InChIKey of (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The InChIKey is NHWBOCARKQSDPA-YVTZJMIZSA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-6(2)9-10(12-7(5)3)13-8(4)11-9/h5-7,9-10H,1-4H3/t5-,6-,7+,9?,10-/m0/s1.
What are the key properties of (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
(3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole has a molecular weight of 183.25 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7S)-2,5,6,7-tetramethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole is sourced from PubChem (CID 159785230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).