methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate

C16H18O2 — CID 22869683

IUPACmethyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate
SMILESCOC(=O)[C@@]12[C@H]3[C@H]4C[C@@H]1[C@@H]1[C@H]4[C@H]4[C@@H]5C[C@H]([C@H]43)[C@H]2[C@@H]51
InChIInChI=1S/C16H18O2/c1-18-15(17)16-7-3-6-9-8-4-2-5(11(8)14(6)16)13(16)10(4)12(7)9/h4-14H,2-3H2,1H3/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13-,14-,16-/m0/s1
InChIKeyPBAZKEQSRUTHHH-JKCHOELNSA-N
MW242.32 g/mol
LogP1.80
Rot. Bonds1

About methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate

methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate (PubChem CID 22869683) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate
PubChem CID22869683
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namemethyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate
SMILESCOC(=O)[C@@]12[C@H]3[C@H]4C[C@@H]1[C@@H]1[C@H]4[C@H]4[C@@H]5C[C@H]([C@H]43)[C@H]2[C@@H]51
InChIInChI=1S/C16H18O2/c1-18-15(17)16-7-3-6-9-8-4-2-5(11(8)14(6)16)13(16)10(4)12(7)9/h4-14H,2-3H2,1H3/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13-,14-,16-/m0/s1
InChIKeyPBAZKEQSRUTHHH-JKCHOELNSA-N
XLogP1.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
CID 177456125
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 23228581
tetramethyl (2R,3R,4R,5S,7R,8S,9S,10S,12R,13R,14R,15S,17R,18S,19S,20S)-6,16-dioxadecacyclo[9.9.1.13,9.113,19.02,10.04,8.05,7.012,20.014,18.015,17]tricosane-5,7,15,17-tetracarboxylate
CID 101052362
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate
CID 124763820
methyl prismane-1-carboxylate
CID 102022545
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
methyl (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 10560113
dimethyl (1R,2S,3R,4S,5S,6R,7R,8S,10S)-4-hydroxy-4,5-diphenyltetracyclo[5.2.1.02,6.03,8]decane-7,10-dicarboxylate
CID 71601296

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate (CID 22869683) is methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate is COC(=O)[C@@]12[C@H]3[C@H]4C[C@@H]1[C@@H]1[C@H]4[C@H]4[C@@H]5C[C@H]([C@H]43)[C@H]2[C@@H]51.
What is the InChIKey of methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate?
The InChIKey is PBAZKEQSRUTHHH-JKCHOELNSA-N. The full InChI is InChI=1S/C16H18O2/c1-18-15(17)16-7-3-6-9-8-4-2-5(11(8)14(6)16)13(16)10(4)12(7)9/h4-14H,2-3H2,1H3/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13-,14-,16-/m0/s1.
What are the key properties of methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate?
methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,4R,5R,6S,8R,9R,10S,11S,13R,14S)-heptacyclo[6.6.0.02,6.03,13.04,11.05,9.010,14]tetradecane-1-carboxylate is sourced from PubChem (CID 22869683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).