methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate

C22H34O10 — CID 10411827

IUPACmethyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate
SMILESCOC(=O)C[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CCC(C(=O)OC)=CC[C@@H]12
InChIInChI=1S/C22H34O10/c1-22-7-6-11(20(28)30-3)4-5-13(22)12(9-16(24)29-2)8-15(22)32-21-19(27)18(26)17(25)14(10-23)31-21/h4,12-15,17-19,21,23,25-27H,5-10H2,1-3H3/t12-,13+,14-,15+,17-,18+,19-,21+,22-/m1/s1
InChIKeyXPVYZIHUAHTXGV-VPQVAOTRSA-N
MW458.50 g/mol
LogP-0.34
Rot. Bonds6

About methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate

methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate (PubChem CID 10411827) has the molecular formula C22H34O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate
PubChem CID10411827
Molecular FormulaC22H34O10
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Namemethyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate
SMILESCOC(=O)C[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CCC(C(=O)OC)=CC[C@@H]12
InChIInChI=1S/C22H34O10/c1-22-7-6-11(20(28)30-3)4-5-13(22)12(9-16(24)29-2)8-15(22)32-21-19(27)18(26)17(25)14(10-23)31-21/h4,12-15,17-19,21,23,25-27H,5-10H2,1-3H3/t12-,13+,14-,15+,17-,18+,19-,21+,22-/m1/s1
InChIKeyXPVYZIHUAHTXGV-VPQVAOTRSA-N
XLogP-0.34
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate (CID 10411827) is methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate is COC(=O)C[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@]2(C)CCC(C(=O)OC)=CC[C@@H]12.
What is the InChIKey of methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate?
The InChIKey is XPVYZIHUAHTXGV-VPQVAOTRSA-N. The full InChI is InChI=1S/C22H34O10/c1-22-7-6-11(20(28)30-3)4-5-13(22)12(9-16(24)29-2)8-15(22)32-21-19(27)18(26)17(25)14(10-23)31-21/h4,12-15,17-19,21,23,25-27H,5-10H2,1-3H3/t12-,13+,14-,15+,17-,18+,19-,21+,22-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate?
methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate has a molecular weight of 458.50 g/mol, XLogP of -0.34, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,8aR)-3-(2-methoxy-2-oxoethyl)-8a-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,4,7,8-hexahydro-1H-azulene-6-carboxylate is sourced from PubChem (CID 10411827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).