[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate

C31H50O13 — CID 10394245

IUPAC[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H](COC(=O)C(C)(C)C)[C@@](COC(=O)C(C)(C)C)([C@]23OC(C)(C)O[C@H]2[C@@H](O)[C@@H](COC(=O)C(C)(C)C)OC3=O)O1
InChIInChI=1S/C31H50O13/c1-25(2,3)21(33)37-14-17-19(32)20-31(24(36)40-17,44-29(12,13)42-20)30(16-39-23(35)27(7,8)9)18(41-28(10,11)43-30)15-38-22(34)26(4,5)6/h17-20,32H,14-16H2,1-13H3/t17-,18-,19+,20+,30+,31+/m1/s1
InChIKeyMQKIAHLJLIFJGC-GDNIPLGPSA-N
MW630.73 g/mol
LogP2.82
Rot. Bonds7

About [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate

[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10394245) has the molecular formula C31H50O13 and a molecular weight of 630.73 g/mol. Its IUPAC name is [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate
PubChem CID10394245
Molecular FormulaC31H50O13
Molecular Weight630.73 g/mol
Exact Mass630.33
IUPAC Name[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@H](COC(=O)C(C)(C)C)[C@@](COC(=O)C(C)(C)C)([C@]23OC(C)(C)O[C@H]2[C@@H](O)[C@@H](COC(=O)C(C)(C)C)OC3=O)O1
InChIInChI=1S/C31H50O13/c1-25(2,3)21(33)37-14-17-19(32)20-31(24(36)40-17,44-29(12,13)42-20)30(16-39-23(35)27(7,8)9)18(41-28(10,11)43-30)15-38-22(34)26(4,5)6/h17-20,32H,14-16H2,1-13H3/t17-,18-,19+,20+,30+,31+/m1/s1
InChIKeyMQKIAHLJLIFJGC-GDNIPLGPSA-N
XLogP2.82
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 90990197
[(1S,2S)-1-methyl-4,7-dioxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102443964
[(1R,2R,3S,6S,7S)-6-methyl-5-oxo-7-propan-2-yl-4,8,10-trioxatricyclo[5.2.1.02,6]decan-3-yl]methyl 2,2-dimethylpropanoate
CID 10616115
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10760724
(5-hydroxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl 2,2-dimethylpropanoate
CID 545912
[(3aR,6R,6aR)-4-hydroxy-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]methyl 2,2-dimethylpropanoate
CID 102435323
2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 59466597
[(3aR,4R,6R,6aR)-4-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate
CID 167062608
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
[(1S,2S,5S,7S)-7-(2,2-dimethylpropanoyloxy)-1-methyl-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 102475111

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate (CID 10394245) is [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate is CC1(C)O[C@H](COC(=O)C(C)(C)C)[C@@](COC(=O)C(C)(C)C)([C@]23OC(C)(C)O[C@H]2[C@@H](O)[C@@H](COC(=O)C(C)(C)C)OC3=O)O1.
What is the InChIKey of [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MQKIAHLJLIFJGC-GDNIPLGPSA-N. The full InChI is InChI=1S/C31H50O13/c1-25(2,3)21(33)37-14-17-19(32)20-31(24(36)40-17,44-29(12,13)42-20)30(16-39-23(35)27(7,8)9)18(41-28(10,11)43-30)15-38-22(34)26(4,5)6/h17-20,32H,14-16H2,1-13H3/t17-,18-,19+,20+,30+,31+/m1/s1.
What are the key properties of [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate?
[(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 630.73 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S,7aS)-3a-[(4S,5R)-4,5-bis(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-4-oxo-7,7a-dihydro-6H-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10394245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).