[(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C25H36O14 — CID 100986359

IUPAC[(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](C(=O)CC[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H36O14/c1-11(26)32-10-17-20(34-13(3)28)21(35-14(4)29)19(33-12(2)27)16(36-17)9-8-15(30)18-22-23(24(31-7)37-18)39-25(5,6)38-22/h16-24H,8-10H2,1-7H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1
InChIKeyAVSSGACVVQWHRC-YPYCETJPSA-N
MW560.55 g/mol
LogP0.35
Rot. Bonds10

About [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 100986359) has the molecular formula C25H36O14 and a molecular weight of 560.55 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID100986359
Molecular FormulaC25H36O14
Molecular Weight560.55 g/mol
Exact Mass560.21
IUPAC Name[(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1O[C@H](C(=O)CC[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C25H36O14/c1-11(26)32-10-17-20(34-13(3)28)21(35-14(4)29)19(33-12(2)27)16(36-17)9-8-15(30)18-22-23(24(31-7)37-18)39-25(5,6)38-22/h16-24H,8-10H2,1-7H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1
InChIKeyAVSSGACVVQWHRC-YPYCETJPSA-N
XLogP0.35
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

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[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] octanoate
CID 9890619
(3aS,6R,7aS)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 11427905
methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
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methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate
CID 46944289
[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
CID 90902514
(5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione
CID 90976446
[(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 91349495
[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 100973043
ethyl 3-[(3aR,5R,6S,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101478845

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 100986359) is [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](C(=O)CC[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is AVSSGACVVQWHRC-YPYCETJPSA-N. The full InChI is InChI=1S/C25H36O14/c1-11(26)32-10-17-20(34-13(3)28)21(35-14(4)29)19(33-12(2)27)16(36-17)9-8-15(30)18-22-23(24(31-7)37-18)39-25(5,6)38-22/h16-24H,8-10H2,1-7H3/t16-,17-,18-,19-,20-,21-,22+,23+,24+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 560.55 g/mol, XLogP of 0.35, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-6-[3-[(3aS,4S,6S,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-oxopropyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 100986359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).