methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate

C23H28O10 — CID 162852958

IUPACmethyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2CCc3ccccc3C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O10/c1-12(24)29-18-19(30-13(2)25)21(31-14(3)26)23(33-20(18)22(27)28-4)32-17-10-9-15-7-5-6-8-16(15)11-17/h5-8,17-21,23H,9-11H2,1-4H3/t17-,18-,19+,20-,21+,23+/m0/s1
InChIKeyQJPRLABWWYKRGN-QWTBPSOFSA-N
MW464.47 g/mol
LogP1.25
Rot. Bonds6

About methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate

methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate (PubChem CID 162852958) has the molecular formula C23H28O10 and a molecular weight of 464.47 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate
PubChem CID162852958
Molecular FormulaC23H28O10
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Namemethyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2CCc3ccccc3C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H28O10/c1-12(24)29-18-19(30-13(2)25)21(31-14(3)26)23(33-20(18)22(27)28-4)32-17-10-9-15-7-5-6-8-16(15)11-17/h5-8,17-21,23H,9-11H2,1-4H3/t17-,18-,19+,20-,21+,23+/m0/s1
InChIKeyQJPRLABWWYKRGN-QWTBPSOFSA-N
XLogP1.25
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
methyl 3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxane-2-carboxylate
CID 14672722
methyl 3,4-diacetyloxy-5,6-dimethoxyoxane-2-carboxylate
CID 537948
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methoxycarbonylphenoxy)oxane-2-carboxylate
CID 163089135
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
CID 98461306
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152555
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate
CID 101267473
methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxane-2-carboxylate
CID 15720027
methyl 3,4,5-triacetyloxy-6-[4-[(1-methoxypyridin-1-ium-2-yl)sulfanylmethyl]phenoxy]oxane-2-carboxylate
CID 135256953

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate (CID 162852958) is methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2CCc3ccccc3C2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate?
The InChIKey is QJPRLABWWYKRGN-QWTBPSOFSA-N. The full InChI is InChI=1S/C23H28O10/c1-12(24)29-18-19(30-13(2)25)21(31-14(3)26)23(33-20(18)22(27)28-4)32-17-10-9-15-7-5-6-8-16(15)11-17/h5-8,17-21,23H,9-11H2,1-4H3/t17-,18-,19+,20-,21+,23+/m0/s1.
What are the key properties of methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate?
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 162852958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).