[(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate

C21H27NO6 — CID 6444054

IUPAC[(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
SMILESC/C=C/CO[C@H]1[C@@H]2N=C(C)O[C@@H]2O[C@@H](COCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO6/c1-4-5-11-25-20-18-21(26-14(2)22-18)28-17(19(20)27-15(3)23)13-24-12-16-9-7-6-8-10-16/h4-10,17-21H,11-13H2,1-3H3/b5-4+/t17-,18-,19-,20-,21+/m0/s1
InChIKeyWGLSLLTXEVNTGP-KCVDAPTQSA-N
MW389.45 g/mol
LogP2.64
Rot. Bonds8

About [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate

[(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate (PubChem CID 6444054) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate.

Molecular Properties

Compound Name[(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
PubChem CID6444054
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name[(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate
SMILESC/C=C/CO[C@H]1[C@@H]2N=C(C)O[C@@H]2O[C@@H](COCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO6/c1-4-5-11-25-20-18-21(26-14(2)22-18)28-17(19(20)27-15(3)23)13-24-12-16-9-7-6-8-10-16/h4-10,17-21H,11-13H2,1-3H3/b5-4+/t17-,18-,19-,20-,21+/m0/s1
InChIKeyWGLSLLTXEVNTGP-KCVDAPTQSA-N
XLogP2.64
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate with MolForge

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Related Compounds

[(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,3R,4S,5R,6R)-4,5-diacetyloxy-6-bromo-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10983380
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(phenylmethoxymethyl)oxolan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 57325944
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(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
[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-[[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-yl] acetate
CID 10260214
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110

Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate?
The IUPAC name of [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate (CID 6444054) is [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate.
What is the SMILES notation for [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate?
The canonical SMILES for [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate is C/C=C/CO[C@H]1[C@@H]2N=C(C)O[C@@H]2O[C@@H](COCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate?
The InChIKey is WGLSLLTXEVNTGP-KCVDAPTQSA-N. The full InChI is InChI=1S/C21H27NO6/c1-4-5-11-25-20-18-21(26-14(2)22-18)28-17(19(20)27-15(3)23)13-24-12-16-9-7-6-8-10-16/h4-10,17-21H,11-13H2,1-3H3/b5-4+/t17-,18-,19-,20-,21+/m0/s1.
What are the key properties of [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate?
[(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate has a molecular weight of 389.45 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,7S,7aS)-7-[(E)-but-2-enoxy]-2-methyl-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-6-yl] acetate is sourced from PubChem (CID 6444054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).