[(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate

C39H58O14 — CID 46907544

IUPAC[(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)OC[C@H]1O[C@@H](O[C@@H]2OC(=O)C=C3C(=O)C=C(COC(=O)C(C)(C)C)[C@H]32)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C39H58O14/c1-35(2,3)31(42)46-18-20-16-22(40)21-17-24(41)49-29(25(20)21)53-30-28(52-34(45)38(10,11)12)27(51-33(44)37(7,8)9)26(50-32(43)36(4,5)6)23(48-30)19-47-39(13,14)15/h16-17,23,25-30H,18-19H2,1-15H3/t23-,25-,26-,27+,28-,29+,30+/m1/s1
InChIKeyKZSUPAPTSDMCHR-GPFOGZJUSA-N
MW750.88 g/mol
LogP4.94
Rot. Bonds9

About [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate

[(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46907544) has the molecular formula C39H58O14 and a molecular weight of 750.88 g/mol. Its IUPAC name is [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID46907544
Molecular FormulaC39H58O14
Molecular Weight750.88 g/mol
Exact Mass750.38
IUPAC Name[(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)OC[C@H]1O[C@@H](O[C@@H]2OC(=O)C=C3C(=O)C=C(COC(=O)C(C)(C)C)[C@H]32)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C39H58O14/c1-35(2,3)31(42)46-18-20-16-22(40)21-17-24(41)49-29(25(20)21)53-30-28(52-34(45)38(10,11)12)27(51-33(44)37(7,8)9)26(50-32(43)36(4,5)6)23(48-30)19-47-39(13,14)15/h16-17,23,25-30H,18-19H2,1-15H3/t23-,25-,26-,27+,28-,29+,30+/m1/s1
InChIKeyKZSUPAPTSDMCHR-GPFOGZJUSA-N
XLogP4.94
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.88
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate (CID 46907544) is [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)OC[C@H]1O[C@@H](O[C@@H]2OC(=O)C=C3C(=O)C=C(COC(=O)C(C)(C)C)[C@H]32)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KZSUPAPTSDMCHR-GPFOGZJUSA-N. The full InChI is InChI=1S/C39H58O14/c1-35(2,3)31(42)46-18-20-16-22(40)21-17-24(41)49-29(25(20)21)53-30-28(52-34(45)38(10,11)12)27(51-33(44)37(7,8)9)26(50-32(43)36(4,5)6)23(48-30)19-47-39(13,14)15/h16-17,23,25-30H,18-19H2,1-15H3/t23-,25-,26-,27+,28-,29+,30+/m1/s1.
What are the key properties of [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate?
[(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 750.88 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7aR)-3,5-dioxo-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[(2-methylpropan-2-yl)oxymethyl]oxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46907544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).