(3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole

C18H20Cl3NO4 — CID 102348534

IUPAC(3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole
SMILESC=CCO[C@H]1O[C@H](C)[C@@H]2OC(C(Cl)(Cl)Cl)=N[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H20Cl3NO4/c1-3-9-23-16-15(24-10-12-7-5-4-6-8-12)13-14(11(2)25-16)26-17(22-13)18(19,20)21/h3-8,11,13-16H,1,9-10H2,2H3/t11-,13+,14+,15-,16+/m1/s1
InChIKeyXHVHGQNBQGGSIM-CHUNWDLHSA-N
MW420.72 g/mol
LogP4.06
Rot. Bonds6

About (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole

(3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole (PubChem CID 102348534) has the molecular formula C18H20Cl3NO4 and a molecular weight of 420.72 g/mol. Its IUPAC name is (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole
PubChem CID102348534
Molecular FormulaC18H20Cl3NO4
Molecular Weight420.72 g/mol
Exact Mass419.05
IUPAC Name(3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole
SMILESC=CCO[C@H]1O[C@H](C)[C@@H]2OC(C(Cl)(Cl)Cl)=N[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C18H20Cl3NO4/c1-3-9-23-16-15(24-10-12-7-5-4-6-8-12)13-14(11(2)25-16)26-17(22-13)18(19,20)21/h3-8,11,13-16H,1,9-10H2,2H3/t11-,13+,14+,15-,16+/m1/s1
InChIKeyXHVHGQNBQGGSIM-CHUNWDLHSA-N
XLogP4.06
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.72
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(3aR,4S,7S,7aR)-2,2,4-trimethyl-7-phenylmethoxy-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 101091396
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11479816
[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl] 4-oxopentanoate
CID 25157484
(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylic acid
CID 14393012
[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
CID 14541676
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
(2S,3aR,4S,6R,7S,7aR)-7-methoxy-4-methyl-2-phenyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 170858153
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol
CID 11498271

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole?
The IUPAC name of (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole (CID 102348534) is (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole.
What is the SMILES notation for (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole?
The canonical SMILES for (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole is C=CCO[C@H]1O[C@H](C)[C@@H]2OC(C(Cl)(Cl)Cl)=N[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole?
The InChIKey is XHVHGQNBQGGSIM-CHUNWDLHSA-N. The full InChI is InChI=1S/C18H20Cl3NO4/c1-3-9-23-16-15(24-10-12-7-5-4-6-8-12)13-14(11(2)25-16)26-17(22-13)18(19,20)21/h3-8,11,13-16H,1,9-10H2,2H3/t11-,13+,14+,15-,16+/m1/s1.
What are the key properties of (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole?
(3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole has a molecular weight of 420.72 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7R,7aS)-4-methyl-7-phenylmethoxy-6-prop-2-enoxy-2-(trichloromethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazole is sourced from PubChem (CID 102348534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).