methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate

C22H32O4 — CID 57391315

IUPACmethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OC)C2
InChIInChI=1S/C22H32O4/c1-14-17(23)26-19(2)11-7-16-20(3)9-6-10-21(4,18(24)25-5)15(20)8-12-22(14,16)13-19/h15-16H,1,6-13H2,2-5H3/t15-,16-,19-,20+,21+,22+/m0/s1
InChIKeyWOHGXSHQQBRNHP-CSVISQOLSA-N
MW360.49 g/mol
LogP4.42
Rot. Bonds1

About methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate

methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (PubChem CID 57391315) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
PubChem CID57391315
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Namemethyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate
SMILESC=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OC)C2
InChIInChI=1S/C22H32O4/c1-14-17(23)26-19(2)11-7-16-20(3)9-6-10-21(4,18(24)25-5)15(20)8-12-22(14,16)13-19/h15-16H,1,6-13H2,2-5H3/t15-,16-,19-,20+,21+,22+/m0/s1
InChIKeyWOHGXSHQQBRNHP-CSVISQOLSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The IUPAC name of methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate (CID 57391315) is methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The canonical SMILES for methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OC)C2.
What is the InChIKey of methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
The InChIKey is WOHGXSHQQBRNHP-CSVISQOLSA-N. The full InChI is InChI=1S/C22H32O4/c1-14-17(23)26-19(2)11-7-16-20(3)9-6-10-21(4,18(24)25-5)15(20)8-12-22(14,16)13-19/h15-16H,1,6-13H2,2-5H3/t15-,16-,19-,20+,21+,22+/m0/s1.
What are the key properties of methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate?
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate has a molecular weight of 360.49 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-16-methylidene-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylate is sourced from PubChem (CID 57391315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).