(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]oxazole

C29H31NO5 — CID 134878554

IUPAC(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]oxazole
SMILESCC1=N[C@H]2[C@@H](O1)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
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-JPHCZMGXSA-N
MW473.57 g/mol
LogP4.92
Rot. Bonds10

About (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]oxazole

(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]oxazole (PubChem CID 134878554) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is (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]oxazole.

Molecular Properties

Compound Name(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]oxazole
PubChem CID134878554
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name(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]oxazole
SMILESCC1=N[C@H]2[C@@H](O1)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
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-JPHCZMGXSA-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,5R,6S,7R,7aR)-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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Frequently Asked Questions

What is the IUPAC name of (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]oxazole?
The IUPAC name of (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]oxazole (CID 134878554) is (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]oxazole.
What is the SMILES notation for (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]oxazole?
The canonical SMILES for (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]oxazole is CC1=N[C@H]2[C@@H](O1)O[C@H](COCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (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]oxazole?
The InChIKey is QACMSLGZRDXMBW-JPHCZMGXSA-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,5R,6S,7R,7aR)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
(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]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,5R,6S,7R,7aR)-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 134878554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).