1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone

C38H39ClO6 — CID 102127280

IUPAC1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone
SMILESCC(=O)[C@H]1C2C(O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)O[C@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C38H39ClO6/c1-26(40)34-33-36(43-24-29-16-10-5-11-17-29)35(42-23-28-14-8-4-9-15-28)32(25-41-22-27-12-6-3-7-13-27)44-37(33)45-38(34,2)30-18-20-31(39)21-19-30/h3-21,32-37H,22-25H2,1-2H3/t32-,33?,34+,35+,36?,37?,38-/m1/s1
InChIKeyHPZSKNBDZFEVLB-MXTPADAYSA-N
MW627.18 g/mol
LogP7.52
Rot. Bonds12

About 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone

1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone (PubChem CID 102127280) has the molecular formula C38H39ClO6 and a molecular weight of 627.18 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone
PubChem CID102127280
Molecular FormulaC38H39ClO6
Molecular Weight627.18 g/mol
Exact Mass626.24
IUPAC Name1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone
SMILESCC(=O)[C@H]1C2C(O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)O[C@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C38H39ClO6/c1-26(40)34-33-36(43-24-29-16-10-5-11-17-29)35(42-23-28-14-8-4-9-15-28)32(25-41-22-27-12-6-3-7-13-27)44-37(33)45-38(34,2)30-18-20-31(39)21-19-30/h3-21,32-37H,22-25H2,1-2H3/t32-,33?,34+,35+,36?,37?,38-/m1/s1
InChIKeyHPZSKNBDZFEVLB-MXTPADAYSA-N
XLogP7.52
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.18
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone with MolForge

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Related Compounds

1-[(1S,3R,4S,5R,6S,7S)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-7-yl]ethanone
CID 51350318
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[(2R,3aR,4R,5S,6R,7aR)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-2-yl]-1-phenylethanone
CID 134948382
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3R,4R,5R,6R)-6-[(4-chlorophenyl)methoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 22956578
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone (CID 102127280) is 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone is CC(=O)[C@H]1C2C(O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)C2OCc2ccccc2)O[C@]1(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone?
The InChIKey is HPZSKNBDZFEVLB-MXTPADAYSA-N. The full InChI is InChI=1S/C38H39ClO6/c1-26(40)34-33-36(43-24-29-16-10-5-11-17-29)35(42-23-28-14-8-4-9-15-28)32(25-41-22-27-12-6-3-7-13-27)44-37(33)45-38(34,2)30-18-20-31(39)21-19-30/h3-21,32-37H,22-25H2,1-2H3/t32-,33?,34+,35+,36?,37?,38-/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone?
1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone has a molecular weight of 627.18 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R,6R)-2-(4-chlorophenyl)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,3a,4,5,6,7a-hexahydrofuro[2,3-b]pyran-3-yl]ethanone is sourced from PubChem (CID 102127280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).