methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

C21H34O4 — CID 11382533

IUPACmethyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]23C(O)OC[C@H]13
InChIInChI=1S/C21H34O4/c1-19(2)9-5-10-20(3)15(19)8-11-21-14(12-25-18(21)23)13(17(22)24-4)6-7-16(20)21/h13-16,18,23H,5-12H2,1-4H3/t13-,14-,15+,16-,18?,20+,21-/m1/s1
InChIKeyWZNBEJSEYWWDTO-XZEVYESPSA-N
MW350.50 g/mol
LogP3.76
Rot. Bonds1

About methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (PubChem CID 11382533) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
PubChem CID11382533
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Namemethyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]23C(O)OC[C@H]13
InChIInChI=1S/C21H34O4/c1-19(2)9-5-10-20(3)15(19)8-11-21-14(12-25-18(21)23)13(17(22)24-4)6-7-16(20)21/h13-16,18,23H,5-12H2,1-4H3/t13-,14-,15+,16-,18?,20+,21-/m1/s1
InChIKeyWZNBEJSEYWWDTO-XZEVYESPSA-N
XLogP3.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The IUPAC name of methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (CID 11382533) is methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate.
What is the SMILES notation for methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The canonical SMILES for methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is COC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]23C(O)OC[C@H]13.
What is the InChIKey of methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The InChIKey is WZNBEJSEYWWDTO-XZEVYESPSA-N. The full InChI is InChI=1S/C21H34O4/c1-19(2)9-5-10-20(3)15(19)8-11-21-14(12-25-18(21)23)13(17(22)24-4)6-7-16(20)21/h13-16,18,23H,5-12H2,1-4H3/t13-,14-,15+,16-,18?,20+,21-/m1/s1.
What are the key properties of methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate has a molecular weight of 350.50 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is sourced from PubChem (CID 11382533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).