methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate

C18H20O6 — CID 91313275

IUPACmethyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate
SMILESCOC(=O)c1c(O)c(O)c2c(c1O)C(C)C1C3C=CC(C3)C1C2O
InChIInChI=1S/C18H20O6/c1-6-9-7-3-4-8(5-7)11(9)15(20)12-10(6)14(19)13(18(23)24-2)17(22)16(12)21/h3-4,6-9,11,15,19-22H,5H2,1-2H3
InChIKeyIAJIZHCBDQRIOM-UHFFFAOYSA-N
MW332.35 g/mol
LogP2.18
Rot. Bonds1

About methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate

methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate (PubChem CID 91313275) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate
PubChem CID91313275
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Namemethyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate
SMILESCOC(=O)c1c(O)c(O)c2c(c1O)C(C)C1C3C=CC(C3)C1C2O
InChIInChI=1S/C18H20O6/c1-6-9-7-3-4-8(5-7)11(9)15(20)12-10(6)14(19)13(18(23)24-2)17(22)16(12)21/h3-4,6-9,11,15,19-22H,5H2,1-2H3
InChIKeyIAJIZHCBDQRIOM-UHFFFAOYSA-N
XLogP2.18
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate?
The IUPAC name of methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate (CID 91313275) is methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate.
What is the SMILES notation for methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate?
The canonical SMILES for methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate is COC(=O)c1c(O)c(O)c2c(c1O)C(C)C1C3C=CC(C3)C1C2O.
What is the InChIKey of methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate?
The InChIKey is IAJIZHCBDQRIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-6-9-7-3-4-8(5-7)11(9)15(20)12-10(6)14(19)13(18(23)24-2)17(22)16(12)21/h3-4,6-9,11,15,19-22H,5H2,1-2H3.
What are the key properties of methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate?
methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate has a molecular weight of 332.35 g/mol, XLogP of 2.18, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7,8,10-tetrahydroxy-3-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-6-carboxylate is sourced from PubChem (CID 91313275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).