1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione

C28H36O8 — CID 175801072

IUPAC1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione
SMILES[2H][C@]1(O)O[C@H](C(O)C(=O)CCC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@]1(O)C(C)C
InChIInChI=1S/C28H36O8/c1-18(2)28(33)26(35-17-21-12-8-5-9-13-21)25(34-16-20-10-6-4-7-11-20)24(36-27(28)32)23(31)22(30)15-14-19(3)29/h4-13,18,23-27,31-33H,14-17H2,1-3H3/t23?,24-,25+,26+,27+,28-/m1/s1/i27D
InChIKeyKMDWCJDCPDLOTM-AALSFIJQSA-N
MW501.59 g/mol
LogP2.56
Rot. Bonds12

About 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione

1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione (PubChem CID 175801072) has the molecular formula C28H36O8 and a molecular weight of 501.59 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione.

Molecular Properties

Compound Name1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione
PubChem CID175801072
Molecular FormulaC28H36O8
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione
SMILES[2H][C@]1(O)O[C@H](C(O)C(=O)CCC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@]1(O)C(C)C
InChIInChI=1S/C28H36O8/c1-18(2)28(33)26(35-17-21-12-8-5-9-13-21)25(34-16-20-10-6-4-7-11-20)24(36-27(28)32)23(31)22(30)15-14-19(3)29/h4-13,18,23-27,31-33H,14-17H2,1-3H3/t23?,24-,25+,26+,27+,28-/m1/s1/i27D
InChIKeyKMDWCJDCPDLOTM-AALSFIJQSA-N
XLogP2.56
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione with MolForge

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Related Compounds

3-chloro-1-hydroxy-1-[(2R,3S,4S,5R,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propan-2-one
CID 132839002
methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 134878449
[(2S,3R,4S,5S,6S)-5-benzyl-5-hydroxy-6-methyl-4-phenylmethoxy-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 90935291
dibenzyl 2-[4-hydroxy-3-oxo-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]butyl]propanedioate
CID 18457734
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-3,5-bis(phenylmethoxy)oxan-4-yl] 4-oxopentanoate
CID 10865423
[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
ethyl 2-[(3R,4R,5R)-2-ethoxy-5-(1-hydroxyethyl)-4-phenylmethoxyoxolan-3-yl]acetate
CID 101049456
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
1-[(3S,6S)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanol
CID 134423079
[(2S,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 25157486
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione?
The IUPAC name of 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione (CID 175801072) is 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione.
What is the SMILES notation for 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione?
The canonical SMILES for 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione is [2H][C@]1(O)O[C@H](C(O)C(=O)CCC(C)=O)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@]1(O)C(C)C.
What is the InChIKey of 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione?
The InChIKey is KMDWCJDCPDLOTM-AALSFIJQSA-N. The full InChI is InChI=1S/C28H36O8/c1-18(2)28(33)26(35-17-21-12-8-5-9-13-21)25(34-16-20-10-6-4-7-11-20)24(36-27(28)32)23(31)22(30)15-14-19(3)29/h4-13,18,23-27,31-33H,14-17H2,1-3H3/t23?,24-,25+,26+,27+,28-/m1/s1/i27D.
What are the key properties of 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione?
1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione has a molecular weight of 501.59 g/mol, XLogP of 2.56, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5R,6S)-6-deuterio-5,6-dihydroxy-3,4-bis(phenylmethoxy)-5-propan-2-yloxan-2-yl]-1-hydroxyhexane-2,5-dione is sourced from PubChem (CID 175801072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).