(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane

C35H36O5 — CID 137325219

IUPAC(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(COC[C@@H]2C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]32)cc1
InChIInChI=1S/C35H36O5/c1-5-13-26(14-6-1)21-36-25-30-31(37-22-27-15-7-2-8-16-27)33(38-23-28-17-9-3-10-18-28)34(35-32(30)40-35)39-24-29-19-11-4-12-20-29/h1-20,30-35H,21-25H2/t30-,31?,32-,33+,34-,35-/m1/s1
InChIKeyPKJGRYPOGBPCAQ-WNENKMDHSA-N
MW536.67 g/mol
LogP6.36
Rot. Bonds13

About (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane

(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 137325219) has the molecular formula C35H36O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID137325219
Molecular FormulaC35H36O5
Molecular Weight536.67 g/mol
Exact Mass536.26
IUPAC Name(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(COC[C@@H]2C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]32)cc1
InChIInChI=1S/C35H36O5/c1-5-13-26(14-6-1)21-36-25-30-31(37-22-27-15-7-2-8-16-27)33(38-23-28-17-9-3-10-18-28)34(35-32(30)40-35)39-24-29-19-11-4-12-20-29/h1-20,30-35H,21-25H2/t30-,31?,32-,33+,34-,35-/m1/s1
InChIKeyPKJGRYPOGBPCAQ-WNENKMDHSA-N
XLogP6.36
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
(1S,2R,3S,4R)-2,3-bis(phenylmethoxymethyl)-5-oxabicyclo[2.1.0]pentane
CID 11056009
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 134832463
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
[(2S)-2,5-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 134971332
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 137325219) is (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane is c1ccc(COC[C@@H]2C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]32)cc1.
What is the InChIKey of (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PKJGRYPOGBPCAQ-WNENKMDHSA-N. The full InChI is InChI=1S/C35H36O5/c1-5-13-26(14-6-1)21-36-25-30-31(37-22-27-15-7-2-8-16-27)33(38-23-28-17-9-3-10-18-28)34(35-32(30)40-35)39-24-29-19-11-4-12-20-29/h1-20,30-35H,21-25H2/t30-,31?,32-,33+,34-,35-/m1/s1.
What are the key properties of (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 536.67 g/mol, XLogP of 6.36, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 137325219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).