methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate

C21H26O6 — CID 134875673

IUPACmethyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate
SMILESC=C1C[C@@H]2CCC[C@]1(O)C1C3C4(C=C[C@@H](O)[C@@]3(C)C(=O)O4)[C@H](C(=O)OC)[C@H]12
InChIInChI=1S/C21H26O6/c1-10-9-11-5-4-7-20(10,25)14-13(11)15(17(23)26-3)21-8-6-12(22)19(2,16(14)21)18(24)27-21/h6,8,11-16,22,25H,1,4-5,7,9H2,2-3H3/t11-,12+,13-,14?,15-,16?,19+,20+,21?/m0/s1
InChIKeyMQYLGUOOXWCXHE-FZWNGUJGSA-N
MW374.43 g/mol
LogP1.36
Rot. Bonds1

About methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate

methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate (PubChem CID 134875673) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate
PubChem CID134875673
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namemethyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate
SMILESC=C1C[C@@H]2CCC[C@]1(O)C1C3C4(C=C[C@@H](O)[C@@]3(C)C(=O)O4)[C@H](C(=O)OC)[C@H]12
InChIInChI=1S/C21H26O6/c1-10-9-11-5-4-7-20(10,25)14-13(11)15(17(23)26-3)21-8-6-12(22)19(2,16(14)21)18(24)27-21/h6,8,11-16,22,25H,1,4-5,7,9H2,2-3H3/t11-,12+,13-,14?,15-,16?,19+,20+,21?/m0/s1
InChIKeyMQYLGUOOXWCXHE-FZWNGUJGSA-N
XLogP1.36
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate (CID 134875673) is methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate is C=C1C[C@@H]2CCC[C@]1(O)C1C3C4(C=C[C@@H](O)[C@@]3(C)C(=O)O4)[C@H](C(=O)OC)[C@H]12.
What is the InChIKey of methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate?
The InChIKey is MQYLGUOOXWCXHE-FZWNGUJGSA-N. The full InChI is InChI=1S/C21H26O6/c1-10-9-11-5-4-7-20(10,25)14-13(11)15(17(23)26-3)21-8-6-12(22)19(2,16(14)21)18(24)27-21/h6,8,11-16,22,25H,1,4-5,7,9H2,2-3H3/t11-,12+,13-,14?,15-,16?,19+,20+,21?/m0/s1.
What are the key properties of methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate?
methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,8S,9R,11S,12R)-8,12-dihydroxy-11-methyl-17-methylidene-16-oxo-15-oxapentacyclo[9.3.2.24,8.01,10.03,9]octadec-13-ene-2-carboxylate is sourced from PubChem (CID 134875673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).