methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate

C22H30O5 — CID 90713955

IUPACmethyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate
SMILESC=C1CC23CCC1CCC2C12CCC(O)C(C(=O)O1)C(C)C2C3C(=O)OC
InChIInChI=1S/C22H30O5/c1-11-10-21-8-6-13(11)4-5-15(21)22-9-7-14(23)16(19(24)27-22)12(2)17(22)18(21)20(25)26-3/h12-18,23H,1,4-10H2,2-3H3
InChIKeyOMPBDTYRSFOHHE-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.86
Rot. Bonds1

About methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate

methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate (PubChem CID 90713955) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate.

Molecular Properties

Compound Namemethyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate
PubChem CID90713955
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate
SMILESC=C1CC23CCC1CCC2C12CCC(O)C(C(=O)O1)C(C)C2C3C(=O)OC
InChIInChI=1S/C22H30O5/c1-11-10-21-8-6-13(11)4-5-15(21)22-9-7-14(23)16(19(24)27-22)12(2)17(22)18(21)20(25)26-3/h12-18,23H,1,4-10H2,2-3H3
InChIKeyOMPBDTYRSFOHHE-UHFFFAOYSA-N
XLogP2.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate?
The IUPAC name of methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate (CID 90713955) is methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate.
What is the SMILES notation for methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate?
The canonical SMILES for methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate is C=C1CC23CCC1CCC2C12CCC(O)C(C(=O)O1)C(C)C2C3C(=O)OC.
What is the InChIKey of methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate?
The InChIKey is OMPBDTYRSFOHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-11-10-21-8-6-13(11)4-5-15(21)22-9-7-14(23)16(19(24)27-22)12(2)17(22)18(21)20(25)26-3/h12-18,23H,1,4-10H2,2-3H3.
What are the key properties of methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate?
methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-hydroxy-11-methyl-6-methylidene-17-oxo-16-oxapentacyclo[10.3.2.25,8.01,10.02,8]nonadecane-9-carboxylate is sourced from PubChem (CID 90713955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).