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

C42H42O6 — CID 23241381

IUPAC(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(COC[C@@]2(OCc3ccccc3)[C@@H]3O[C@@H]3[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C42H42O6/c1-6-16-32(17-7-1)26-43-31-42(47-30-36-24-14-5-15-25-36)40(46-29-35-22-12-4-13-23-35)38(45-28-34-20-10-3-11-21-34)37(39-41(42)48-39)44-27-33-18-8-2-9-19-33/h1-25,37-41H,26-31H2/t37-,38?,39-,40+,41-,42+/m1/s1
InChIKeyPDYIFLJBGBLMFU-GZTXUAIVSA-N
MW642.79 g/mol
LogP7.70
Rot. Bonds16

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

(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 23241381) has the molecular formula C42H42O6 and a molecular weight of 642.79 g/mol. Its IUPAC name is (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID23241381
Molecular FormulaC42H42O6
Molecular Weight642.79 g/mol
Exact Mass642.30
IUPAC Name(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESc1ccc(COC[C@@]2(OCc3ccccc3)[C@@H]3O[C@@H]3[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C42H42O6/c1-6-16-32(17-7-1)26-43-31-42(47-30-36-24-14-5-15-25-36)40(46-29-35-22-12-4-13-23-35)38(45-28-34-20-10-3-11-21-34)37(39-41(42)48-39)44-27-33-18-8-2-9-19-33/h1-25,37-41H,26-31H2/t37-,38?,39-,40+,41-,42+/m1/s1
InChIKeyPDYIFLJBGBLMFU-GZTXUAIVSA-N
XLogP7.70
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(3aS,4S,5R,6R,6aR)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 10555593
(3aR,4S,5R,6R,6aS)-4,5,6-tris(phenylmethoxy)-3a-(phenylmethoxymethyl)-4,5,6,6a-tetrahydrocyclopenta[d][1,3,2]dioxathiole 2,2-dioxide
CID 10746180
[(1S,2R,3S,4R,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2,2,2-trifluoroacetyl)amino]cyclohexyl] acetate
CID 23241395
(3aS,4S,5R,6R,6aR)-1-benzyl-4,5,6-tris(phenylmethoxy)-6a-(phenylmethoxymethyl)-3a,4,5,6-tetrahydro-3H-cyclopenta[c][1,2]oxazole
CID 101489176
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1R,2R,3S,4S,5R,6R)-2,3,4-tris(phenylmethoxy)-5-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 137325219
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 23241381) is (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane is c1ccc(COC[C@@]2(OCc3ccccc3)[C@@H]3O[C@@H]3[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PDYIFLJBGBLMFU-GZTXUAIVSA-N. The full InChI is InChI=1S/C42H42O6/c1-6-16-32(17-7-1)26-43-31-42(47-30-36-24-14-5-15-25-36)40(46-29-35-22-12-4-13-23-35)38(45-28-34-20-10-3-11-21-34)37(39-41(42)48-39)44-27-33-18-8-2-9-19-33/h1-25,37-41H,26-31H2/t37-,38?,39-,40+,41-,42+/m1/s1.
What are the key properties of (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 642.79 g/mol, XLogP of 7.70, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 23241381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).