2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate

C26H31NO14S — CID 102110707

IUPAC2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate
SMILESCC(=O)O[C@H]1O[C@@H](SCCC(=O)OCCN2C(=O)[C@@H]3C4C=CC(O4)[C@@H]3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO14S/c1-11(28)36-20-21(37-12(2)29)25(39-14(4)31)41-26(22(20)38-13(3)30)42-10-7-17(32)35-9-8-27-23(33)18-15-5-6-16(40-15)19(18)24(27)34/h5-6,15-16,18-22,25-26H,7-10H2,1-4H3/t15?,16?,18-,19+,20-,21-,22+,25-,26-/m0/s1
InChIKeyLXNYFJHUWBMXNI-NQOLRDPRSA-N
MW613.59 g/mol
LogP-0.37
Rot. Bonds11

About 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate

2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate (PubChem CID 102110707) has the molecular formula C26H31NO14S and a molecular weight of 613.59 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate
PubChem CID102110707
Molecular FormulaC26H31NO14S
Molecular Weight613.59 g/mol
Exact Mass613.15
IUPAC Name2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate
SMILESCC(=O)O[C@H]1O[C@@H](SCCC(=O)OCCN2C(=O)[C@@H]3C4C=CC(O4)[C@@H]3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H31NO14S/c1-11(28)36-20-21(37-12(2)29)25(39-14(4)31)41-26(22(20)38-13(3)30)42-10-7-17(32)35-9-8-27-23(33)18-15-5-6-16(40-15)19(18)24(27)34/h5-6,15-16,18-22,25-26H,7-10H2,1-4H3/t15?,16?,18-,19+,20-,21-,22+,25-,26-/m0/s1
InChIKeyLXNYFJHUWBMXNI-NQOLRDPRSA-N
XLogP-0.37
TPSA187.34 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate with MolForge

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Related Compounds

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-(9H-fluoren-9-ylsulfanyl)propanoate
CID 102110708
4-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]-4-oxobutanoic acid
CID 101408331
[(2S,3S,4S,5R,6S)-2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl] acetate
CID 45045866
(2,3,5-triacetyloxy-6-ethylsulfanyloxan-4-yl) acetate
CID 3420184
3-[(4R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]propyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 177409622
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 2-[[2-bromo-3-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]oxymethyl]-3-[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxy-2-methylpropanoate
CID 122600514
[3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
CID 129150425
3-[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanylpropanoic acid
CID 22823286
2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 137482807
[(2S,3S,5R)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 70923261
[(2S,4S,5S,6S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 44629963
[(5S)-4,5,6-triacetyloxy-2-methyloxan-3-yl] acetate
CID 126692010

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate?
The IUPAC name of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate (CID 102110707) is 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate.
What is the SMILES notation for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate?
The canonical SMILES for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate is CC(=O)O[C@H]1O[C@@H](SCCC(=O)OCCN2C(=O)[C@@H]3C4C=CC(O4)[C@@H]3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate?
The InChIKey is LXNYFJHUWBMXNI-NQOLRDPRSA-N. The full InChI is InChI=1S/C26H31NO14S/c1-11(28)36-20-21(37-12(2)29)25(39-14(4)31)41-26(22(20)38-13(3)30)42-10-7-17(32)35-9-8-27-23(33)18-15-5-6-16(40-15)19(18)24(27)34/h5-6,15-16,18-22,25-26H,7-10H2,1-4H3/t15?,16?,18-,19+,20-,21-,22+,25-,26-/m0/s1.
What are the key properties of 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate?
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate has a molecular weight of 613.59 g/mol, XLogP of -0.37, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethyl 3-[(2S,3R,4S,5S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 102110707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).