(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one

C42H68O11 — CID 66830755

IUPAC(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one
SMILESCCCCCOC[C@H]1O[C@@H](OC2=C(OCc3ccccc3)[C@@H]([C@@H]3COC(C)(C)O3)OC2=O)[C@H](OCCCCC)[C@@H](OCCCCC)[C@@H]1OCCCCC
InChIInChI=1S/C42H68O11/c1-7-11-18-24-44-29-32-34(45-25-19-12-8-2)36(46-26-20-13-9-3)39(47-27-21-14-10-4)41(50-32)52-38-37(48-28-31-22-16-15-17-23-31)35(51-40(38)43)33-30-49-42(5,6)53-33/h15-17,22-23,32-36,39,41H,7-14,18-21,24-30H2,1-6H3/t32-,33+,34-,35-,36+,39-,41+/m1/s1
InChIKeyGZMNJJCOHCBNCS-ZXSWJLPFSA-N
MW749.00 g/mol
LogP8.17
Rot. Bonds27

About (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one

(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one (PubChem CID 66830755) has the molecular formula C42H68O11 and a molecular weight of 749.00 g/mol. Its IUPAC name is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one
PubChem CID66830755
Molecular FormulaC42H68O11
Molecular Weight749.00 g/mol
Exact Mass748.48
IUPAC Name(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one
SMILESCCCCCOC[C@H]1O[C@@H](OC2=C(OCc3ccccc3)[C@@H]([C@@H]3COC(C)(C)O3)OC2=O)[C@H](OCCCCC)[C@@H](OCCCCC)[C@@H]1OCCCCC
InChIInChI=1S/C42H68O11/c1-7-11-18-24-44-29-32-34(45-25-19-12-8-2)36(46-26-20-13-9-3)39(47-27-21-14-10-4)41(50-32)52-38-37(48-28-31-22-16-15-17-23-31)35(51-40(38)43)33-30-49-42(5,6)53-33/h15-17,22-23,32-36,39,41H,7-14,18-21,24-30H2,1-6H3/t32-,33+,34-,35-,36+,39-,41+/m1/s1
InChIKeyGZMNJJCOHCBNCS-ZXSWJLPFSA-N
XLogP8.17
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.00
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-hydroxy-3-phenylmethoxy-2H-furan-5-one
CID 175429061
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 121434659
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
(2S,3R,4S,5S,6R)-2-[(2S)-2-azido-2-[(4S,5R)-5-(dodecoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25139986
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one
CID 70814539
(2R,3R,4S,5R,6S)-3-[3-(oxan-2-yloxy)propoxy]-2-[3-(oxan-2-yloxy)propoxymethyl]-4,5,6-tris(phenylmethoxy)oxane
CID 102011102
[(3R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2,2-dimethylpropanoate
CID 10865742
[(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
CID 167554070
(4aR,6S,7R,8S,8aR)-2,2-dimethyl-7-phenylmethoxy-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10952926

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one?
The IUPAC name of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one (CID 66830755) is (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one is CCCCCOC[C@H]1O[C@@H](OC2=C(OCc3ccccc3)[C@@H]([C@@H]3COC(C)(C)O3)OC2=O)[C@H](OCCCCC)[C@@H](OCCCCC)[C@@H]1OCCCCC.
What is the InChIKey of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one?
The InChIKey is GZMNJJCOHCBNCS-ZXSWJLPFSA-N. The full InChI is InChI=1S/C42H68O11/c1-7-11-18-24-44-29-32-34(45-25-19-12-8-2)36(46-26-20-13-9-3)39(47-27-21-14-10-4)41(50-32)52-38-37(48-28-31-22-16-15-17-23-31)35(51-40(38)43)33-30-49-42(5,6)53-33/h15-17,22-23,32-36,39,41H,7-14,18-21,24-30H2,1-6H3/t32-,33+,34-,35-,36+,39-,41+/m1/s1.
What are the key properties of (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one?
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one has a molecular weight of 749.00 g/mol, XLogP of 8.17, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tripentoxy-6-(pentoxymethyl)oxan-2-yl]oxy-2H-furan-5-one is sourced from PubChem (CID 66830755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).