dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

C22H28O12 — CID 44631112

IUPACdimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESC/C=C(\C)C(=O)OC1C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O)C[C@H](O)[C@@]4(CO[C@](O)(C(=O)OC)[C@@H]14)[C@@H]23
InChIInChI=1S/C22H28O12/c1-5-9(2)17(26)34-14-12(25)13-15-20(8-33-22(29,16(14)20)19(28)31-4)10(23)6-11(24)21(15,7-32-13)18(27)30-3/h5,10-11,13-16,23-24,29H,6-8H2,1-4H3/b9-5+/t10-,11+,13-,14?,15+,16-,20-,21-,22-/m0/s1
InChIKeyXLOHWWDQEBIXAA-AJJWERCNSA-N
MW484.45 g/mol
LogP-1.76
Rot. Bonds4

About dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate

dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (PubChem CID 44631112) has the molecular formula C22H28O12 and a molecular weight of 484.45 g/mol. Its IUPAC name is dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
PubChem CID44631112
Molecular FormulaC22H28O12
Molecular Weight484.45 g/mol
Exact Mass484.16
IUPAC Namedimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate
SMILESC/C=C(\C)C(=O)OC1C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O)C[C@H](O)[C@@]4(CO[C@](O)(C(=O)OC)[C@@H]14)[C@@H]23
InChIInChI=1S/C22H28O12/c1-5-9(2)17(26)34-14-12(25)13-15-20(8-33-22(29,16(14)20)19(28)31-4)10(23)6-11(24)21(15,7-32-13)18(27)30-3/h5,10-11,13-16,23-24,29H,6-8H2,1-4H3/b9-5+/t10-,11+,13-,14?,15+,16-,20-,21-,22-/m0/s1
InChIKeyXLOHWWDQEBIXAA-AJJWERCNSA-N
XLogP-1.76
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The IUPAC name of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate (CID 44631112) is dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is C/C=C(\C)C(=O)OC1C(=O)[C@@H]2OC[C@]3(C(=O)OC)[C@H](O)C[C@H](O)[C@@]4(CO[C@](O)(C(=O)OC)[C@@H]14)[C@@H]23.
What is the InChIKey of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
The InChIKey is XLOHWWDQEBIXAA-AJJWERCNSA-N. The full InChI is InChI=1S/C22H28O12/c1-5-9(2)17(26)34-14-12(25)13-15-20(8-33-22(29,16(14)20)19(28)31-4)10(23)6-11(24)21(15,7-32-13)18(27)30-3/h5,10-11,13-16,23-24,29H,6-8H2,1-4H3/b9-5+/t10-,11+,13-,14?,15+,16-,20-,21-,22-/m0/s1.
What are the key properties of dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate?
dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate has a molecular weight of 484.45 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-4,12,14-trihydroxy-6-[(E)-2-methylbut-2-enoyl]oxy-7-oxo-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadecane-4,11-dicarboxylate is sourced from PubChem (CID 44631112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).