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

C29H31NO5 — CID 134999591

IUPAC2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
SMILESCC1=NC2C(O1)OC(COCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
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
InChIKeyQACMSLGZRDXMBW-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.92
Rot. Bonds10

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

2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole (PubChem CID 134999591) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
PubChem CID134999591
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
SMILESCC1=NC2C(O1)OC(COCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1
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
InChIKeyQACMSLGZRDXMBW-UHFFFAOYSA-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

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Related Compounds

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CID 6444054
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CID 134934195
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CID 134934464
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CID 49788385
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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 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
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Frequently Asked Questions

What is the IUPAC name of 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 2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole (CID 134999591) is 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 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 2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole is CC1=NC2C(O1)OC(COCc1ccccc1)C(OCc1ccccc1)C2OCc1ccccc1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
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 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 134999591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).