methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate

C9H10O2 — CID 177456125

IUPACmethyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
SMILESCOC(=O)[C@]12[C@@H]3[C@@H]4[C@H](C[C@H]31)[C@@H]42
InChIInChI=1S/C9H10O2/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9/h3-7H,2H2,1H3/t3-,4+,5+,6-,7-,9+/m0/s1
InChIKeyRRAWKWFARWQMQA-RHNOWPELSA-N
MW150.18 g/mol
LogP0.67
Rot. Bonds1

About methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate

methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate (PubChem CID 177456125) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
PubChem CID177456125
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namemethyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
SMILESCOC(=O)[C@]12[C@@H]3[C@@H]4[C@H](C[C@H]31)[C@@H]42
InChIInChI=1S/C9H10O2/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9/h3-7H,2H2,1H3/t3-,4+,5+,6-,7-,9+/m0/s1
InChIKeyRRAWKWFARWQMQA-RHNOWPELSA-N
XLogP0.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate with MolForge

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Related Compounds

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
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
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
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 pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
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 (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
methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
CID 125041651
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 (1S,4S,5S,9R,10S,13R,14S,18R)-heptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556575

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The IUPAC name of methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate (CID 177456125) is methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate is COC(=O)[C@]12[C@@H]3[C@@H]4[C@H](C[C@H]31)[C@@H]42.
What is the InChIKey of methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
The InChIKey is RRAWKWFARWQMQA-RHNOWPELSA-N. The full InChI is InChI=1S/C9H10O2/c1-11-8(10)9-4-2-3-5(6(3)9)7(4)9/h3-7H,2H2,1H3/t3-,4+,5+,6-,7-,9+/m0/s1.
What are the key properties of methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate?
methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate has a molecular weight of 150.18 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate is sourced from PubChem (CID 177456125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).