methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate

C33H40O7 — CID 135000890

IUPACmethyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate
SMILESCOC(=O)CC[C@@H](C)OC1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O1
InChIInChI=1S/C33H40O7/c1-25(18-19-31(34)35-2)39-32-20-29(37-22-27-14-8-4-9-15-27)33(38-23-28-16-10-5-11-17-28)30(40-32)24-36-21-26-12-6-3-7-13-26/h3-17,25,29-30,32-33H,18-24H2,1-2H3/t25-,29?,30?,32?,33?/m1/s1
InChIKeyAFYXYEULCNENOB-XAFAKUIVSA-N
MW548.68 g/mol
LogP5.85
Rot. Bonds15

About methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate

methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate (PubChem CID 135000890) has the molecular formula C33H40O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate
PubChem CID135000890
Molecular FormulaC33H40O7
Molecular Weight548.68 g/mol
Exact Mass548.28
IUPAC Namemethyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate
SMILESCOC(=O)CC[C@@H](C)OC1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O1
InChIInChI=1S/C33H40O7/c1-25(18-19-31(34)35-2)39-32-20-29(37-22-27-14-8-4-9-15-27)33(38-23-28-16-10-5-11-17-28)30(40-32)24-36-21-26-12-6-3-7-13-26/h3-17,25,29-30,32-33H,18-24H2,1-2H3/t25-,29?,30?,32?,33?/m1/s1
InChIKeyAFYXYEULCNENOB-XAFAKUIVSA-N
XLogP5.85
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(3S,4R,6R)-6-[(E,2S)-5-methylhex-3-en-2-yl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 134969243
(2R,4S,5S,6R)-3-deuterio-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10456375
(2S,3R,4R,5R,6R)-2-(4-phenylbutan-2-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101471682
ethyl 2-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2,2-difluoroacetate
CID 123353056
(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
methyl 3-(phenylmethoxycarbonylamino)-5-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 102245685

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate?
The IUPAC name of methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate (CID 135000890) is methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate.
What is the SMILES notation for methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate?
The canonical SMILES for methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate is COC(=O)CC[C@@H](C)OC1CC(OCc2ccccc2)C(OCc2ccccc2)C(COCc2ccccc2)O1.
What is the InChIKey of methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate?
The InChIKey is AFYXYEULCNENOB-XAFAKUIVSA-N. The full InChI is InChI=1S/C33H40O7/c1-25(18-19-31(34)35-2)39-32-20-29(37-22-27-14-8-4-9-15-27)33(38-23-28-16-10-5-11-17-28)30(40-32)24-36-21-26-12-6-3-7-13-26/h3-17,25,29-30,32-33H,18-24H2,1-2H3/t25-,29?,30?,32?,33?/m1/s1.
What are the key properties of methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate?
methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate has a molecular weight of 548.68 g/mol, XLogP of 5.85, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate is sourced from PubChem (CID 135000890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).