methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate

C19H28O4 — CID 135022304

IUPACmethyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@]23C[C@H]4C[C@@H](OC)C[C@H]4[C@]2(C)C(=O)C[C@@]13C
InChIInChI=1S/C19H28O4/c1-17-10-15(20)18(2)14-8-12(22-3)7-11(14)9-19(17,18)6-5-13(17)16(21)23-4/h11-14H,5-10H2,1-4H3/t11-,12-,13+,14-,17+,18-,19+/m1/s1
InChIKeyMTXMZFSWJZNHTC-JYGARBHVSA-N
MW320.43 g/mol
LogP2.99
Rot. Bonds2

About methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate

methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate (PubChem CID 135022304) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate
PubChem CID135022304
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@]23C[C@H]4C[C@@H](OC)C[C@H]4[C@]2(C)C(=O)C[C@@]13C
InChIInChI=1S/C19H28O4/c1-17-10-15(20)18(2)14-8-12(22-3)7-11(14)9-19(17,18)6-5-13(17)16(21)23-4/h11-14H,5-10H2,1-4H3/t11-,12-,13+,14-,17+,18-,19+/m1/s1
InChIKeyMTXMZFSWJZNHTC-JYGARBHVSA-N
XLogP2.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate?
The IUPAC name of methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate (CID 135022304) is methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate.
What is the SMILES notation for methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate?
The canonical SMILES for methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate is COC(=O)[C@@H]1CC[C@@]23C[C@H]4C[C@@H](OC)C[C@H]4[C@]2(C)C(=O)C[C@@]13C.
What is the InChIKey of methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate?
The InChIKey is MTXMZFSWJZNHTC-JYGARBHVSA-N. The full InChI is InChI=1S/C19H28O4/c1-17-10-15(20)18(2)14-8-12(22-3)7-11(14)9-19(17,18)6-5-13(17)16(21)23-4/h11-14H,5-10H2,1-4H3/t11-,12-,13+,14-,17+,18-,19+/m1/s1.
What are the key properties of methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate?
methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,5R,7R,8S,11S,12R)-5-methoxy-8,11-dimethyl-9-oxotetracyclo[6.6.0.01,11.03,7]tetradecane-12-carboxylate is sourced from PubChem (CID 135022304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).