dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate

C14H16O4 — CID 124763820

IUPACdimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@H]5[C@H]3[C@H]1[C@@]5(C(=O)OC)[C@H]42
InChIInChI=1S/C14H16O4/c1-17-11(15)13-6-4-3-5-8-7(6)10(13)14(8,9(5)13)12(16)18-2/h5-10H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,13-,14+/m0/s1
InChIKeyHVTTYKUXTVTVRA-PFDBTUGESA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds2

About dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate

dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate (PubChem CID 124763820) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate
PubChem CID124763820
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namedimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate
SMILESCOC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@H]5[C@H]3[C@H]1[C@@]5(C(=O)OC)[C@H]42
InChIInChI=1S/C14H16O4/c1-17-11(15)13-6-4-3-5-8-7(6)10(13)14(8,9(5)13)12(16)18-2/h5-10H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,13-,14+/m0/s1
InChIKeyHVTTYKUXTVTVRA-PFDBTUGESA-N
XLogP0.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate?
The IUPAC name of 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) is dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate is COC(=O)[C@@]12[C@@H]3[C@@H]4CC[C@H]5[C@H]3[C@H]1[C@@]5(C(=O)OC)[C@H]42.
What is the InChIKey of dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate?
The InChIKey is HVTTYKUXTVTVRA-PFDBTUGESA-N. The full InChI is InChI=1S/C14H16O4/c1-17-11(15)13-6-4-3-5-8-7(6)10(13)14(8,9(5)13)12(16)18-2/h5-10H,3-4H2,1-2H3/t5-,6-,7+,8+,9-,10-,13-,14+/m0/s1.
What are the key properties of dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate?
dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate has a molecular weight of 248.28 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S,4R,5S,6R,7R,8S)-pentacyclo[4.4.0.02,5.03,8.04,7]decane-2,4-dicarboxylate is sourced from PubChem (CID 124763820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).