methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate

C12H14O3 — CID 23228581

IUPACmethyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]3[C@@H]3C[C@@H](O)[C@H]4[C@@H]1[C@H]32
InChIInChI=1S/C12H14O3/c1-15-11(14)12-8-3-2-4(13)6(10(8)12)7-5(3)9(7)12/h3-10,13H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9-,10+,12-/m0/s1
InChIKeyWSNVFPVAYHVIEM-SYVRJXAZSA-N
MW206.24 g/mol
LogP0.28
Rot. Bonds1

About methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate

methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate (PubChem CID 23228581) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
PubChem CID23228581
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namemethyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]3[C@@H]3C[C@@H](O)[C@H]4[C@@H]1[C@H]32
InChIInChI=1S/C12H14O3/c1-15-11(14)12-8-3-2-4(13)6(10(8)12)7-5(3)9(7)12/h3-10,13H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9-,10+,12-/m0/s1
InChIKeyWSNVFPVAYHVIEM-SYVRJXAZSA-N
XLogP0.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
methyl prismane-1-carboxylate
CID 102022545
methyl (1S,2R,4S,5S,6R,7R)-tetracyclo[3.2.0.02,7.04,6]heptane-1-carboxylate
CID 177456125
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 (1S,2R,3S,4R,5S,6S,7R,8R)-9-oxopentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 10560113
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595
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
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
methyl 4-(trifluoromethyl)cubane-1-carboxylate
CID 155982311
methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
CID 125041651
dimethyl pentacyclo[5.4.0.02,9.03,5.06,8]undec-10-ene-7,10-dicarboxylate
CID 23253408

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate?
The IUPAC name of 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) is methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate?
The canonical SMILES for methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate is COC(=O)[C@@]12[C@@H]3[C@@H]4[C@H]3[C@@H]3C[C@@H](O)[C@H]4[C@@H]1[C@H]32.
What is the InChIKey of methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate?
The InChIKey is WSNVFPVAYHVIEM-SYVRJXAZSA-N. The full InChI is InChI=1S/C12H14O3/c1-15-11(14)12-8-3-2-4(13)6(10(8)12)7-5(3)9(7)12/h3-10,13H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9-,10+,12-/m0/s1.
What are the key properties of methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate?
methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate is sourced from PubChem (CID 23228581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).