(3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole

C29H31NO5 — CID 135015294

IUPAC(3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
SMILESCC1=NC2C(OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C29H31NO5/c1-21-30-26-28(33-19-24-15-9-4-10-16-24)27(32-18-23-13-7-3-8-14-23)25(35-29(26)34-21)20-31-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25?,26?,27-,28?,29+/m1/s1
InChIKeyQACMSLGZRDXMBW-BPGCQUGJSA-N
MW473.57 g/mol
LogP4.92
Rot. Bonds10

About (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole

(3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole (PubChem CID 135015294) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
PubChem CID135015294
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
SMILESCC1=NC2C(OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)O[C@@H]2O1
InChIInChI=1S/C29H31NO5/c1-21-30-26-28(33-19-24-15-9-4-10-16-24)27(32-18-23-13-7-3-8-14-23)25(35-29(26)34-21)20-31-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25?,26?,27-,28?,29+/m1/s1
InChIKeyQACMSLGZRDXMBW-BPGCQUGJSA-N
XLogP4.92
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole with MolForge

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Related Compounds

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CID 44306588
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CID 6444054
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
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CID 134934195
(2R,4aS,6S,7S,8R,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934464
[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-formyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] formate
CID 49788385
(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 10983616
(3aR,5R,6S,7R,7aR)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole
CID 12158875
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CID 12170840
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CID 15236003
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CID 134831994
(3r,4r,5s,6r)-2,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2h-pyran-3-amine hydrochloride
CID 162737026

Frequently Asked Questions

What is the IUPAC name of (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The IUPAC name of (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole (CID 135015294) is (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole.
What is the SMILES notation for (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The canonical SMILES for (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole is CC1=NC2C(OCc3ccccc3)[C@H](OCc3ccccc3)C(COCc3ccccc3)O[C@@H]2O1.
What is the InChIKey of (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The InChIKey is QACMSLGZRDXMBW-BPGCQUGJSA-N. The full InChI is InChI=1S/C29H31NO5/c1-21-30-26-28(33-19-24-15-9-4-10-16-24)27(32-18-23-13-7-3-8-14-23)25(35-29(26)34-21)20-31-17-22-11-5-2-6-12-22/h2-16,25-29H,17-20H2,1H3/t25?,26?,27-,28?,29+/m1/s1.
What are the key properties of (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
(3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole has a molecular weight of 473.57 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole is sourced from PubChem (CID 135015294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).