methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate

C23H34O9 — CID 22952250

IUPACmethyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
SMILESCOC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C21)C3(C)C
InChIInChI=1S/C23H34O9/c1-10-12(24)8-23(29)11(2)17-21(5,18(27)16(26)15(10)20(23,3)4)13(25)7-14-22(17,9-31-14)32-19(28)30-6/h11-14,16-17,24-26,29H,7-9H2,1-6H3
InChIKeyDZTWATKYAMLOCK-UHFFFAOYSA-N
MW454.52 g/mol
LogP0.71
Rot. Bonds1

About methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate

methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate (PubChem CID 22952250) has the molecular formula C23H34O9 and a molecular weight of 454.52 g/mol. Its IUPAC name is methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate.

Molecular Properties

Compound Namemethyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
PubChem CID22952250
Molecular FormulaC23H34O9
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Namemethyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate
SMILESCOC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C21)C3(C)C
InChIInChI=1S/C23H34O9/c1-10-12(24)8-23(29)11(2)17-21(5,18(27)16(26)15(10)20(23,3)4)13(25)7-14-22(17,9-31-14)32-19(28)30-6/h11-14,16-17,24-26,29H,7-9H2,1-6H3
InChIKeyDZTWATKYAMLOCK-UHFFFAOYSA-N
XLogP0.71
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate?
The IUPAC name of methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate (CID 22952250) is methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate.
What is the SMILES notation for methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate?
The canonical SMILES for methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate is COC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(C)C21)C3(C)C.
What is the InChIKey of methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate?
The InChIKey is DZTWATKYAMLOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O9/c1-10-12(24)8-23(29)11(2)17-21(5,18(27)16(26)15(10)20(23,3)4)13(25)7-14-22(17,9-31-14)32-19(28)30-6/h11-14,16-17,24-26,29H,7-9H2,1-6H3.
What are the key properties of methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate?
methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate has a molecular weight of 454.52 g/mol, XLogP of 0.71, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1,9,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl) carbonate is sourced from PubChem (CID 22952250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).