2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one

C24H27NO8 — CID 146603521

IUPAC2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1OC([C@@H]2COC(CCNC(OCc3ccccc3)OCc3ccccc3)O2)C(O)=C1O
InChIInChI=1S/C24H27NO8/c26-20-21(27)23(28)33-22(20)18-15-29-19(32-18)11-12-25-24(30-13-16-7-3-1-4-8-16)31-14-17-9-5-2-6-10-17/h1-10,18-19,22,24-27H,11-15H2/t18-,19?,22?/m0/s1
InChIKeyJJXXTEICLDAOMY-PGFLUOATSA-N
MW457.48 g/mol
LogP2.68
Rot. Bonds11

About 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one

2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 146603521) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID146603521
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one
SMILESO=C1OC([C@@H]2COC(CCNC(OCc3ccccc3)OCc3ccccc3)O2)C(O)=C1O
InChIInChI=1S/C24H27NO8/c26-20-21(27)23(28)33-22(20)18-15-29-19(32-18)11-12-25-24(30-13-16-7-3-1-4-8-16)31-14-17-9-5-2-6-10-17/h1-10,18-19,22,24-27H,11-15H2/t18-,19?,22?/m0/s1
InChIKeyJJXXTEICLDAOMY-PGFLUOATSA-N
XLogP2.68
TPSA115.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(1S,2S)-2-[(2S)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]oxirane
CID 11313389
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
sodium (2R)-4-hydroxy-5-oxo-2-(2-phenyl-1,3-dioxolan-4-yl)-2H-furan-3-olate
CID 56924621
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(2R)-2-[(2S)-oxiran-2-yl]-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 10640735
2-[(1R)-1-phenylmethoxyethyl]oxirane
CID 88860566
(1R,4R,7R,8R)-6,8-dihydroxy-7-phenylmethoxy-2,5-dioxabicyclo[2.2.2]octan-3-one
CID 122395977
tert-butyl N-[(2S)-6-[(2R)-oxiran-2-yl]-2-phenylmethoxyhexyl]carbamate
CID 71614418
(2S,4R)-4-iodo-2-(phenylmethoxymethyl)-1,3-dioxolane
CID 11034542
2-(3-phenylmethoxybutyl)oxirane
CID 87093258
N-[2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 135067404
2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol
CID 25228034

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one (CID 146603521) is 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one is O=C1OC([C@@H]2COC(CCNC(OCc3ccccc3)OCc3ccccc3)O2)C(O)=C1O.
What is the InChIKey of 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is JJXXTEICLDAOMY-PGFLUOATSA-N. The full InChI is InChI=1S/C24H27NO8/c26-20-21(27)23(28)33-22(20)18-15-29-19(32-18)11-12-25-24(30-13-16-7-3-1-4-8-16)31-14-17-9-5-2-6-10-17/h1-10,18-19,22,24-27H,11-15H2/t18-,19?,22?/m0/s1.
What are the key properties of 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one?
2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 457.48 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2-[2-[bis(phenylmethoxy)methylamino]ethyl]-1,3-dioxolan-4-yl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 146603521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).