dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate

C17H18O5 — CID 125034090

IUPACdimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate
SMILESCOC(=O)[C@]12[C@@H]3C4CC[C@H]5[C@@H]3[C@]1(C(=O)OC)[C@H]1C[C@H]2[C@]42O[C@@]512
InChIInChI=1S/C17H18O5/c1-20-12(18)14-8-5-9-15(14,13(19)21-2)11-7-4-3-6(10(11)14)16(8)17(7,9)22-16/h6-11H,3-5H2,1-2H3/t6-,7?,8+,9+,10-,11+,14-,15-,16-,17+/m0/s1
InChIKeyHEOIBYSBMUHRQF-JCZWRZRWSA-N
MW302.33 g/mol
LogP0.76
Rot. Bonds2

About dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate

dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate (PubChem CID 125034090) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate
PubChem CID125034090
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Namedimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate
SMILESCOC(=O)[C@]12[C@@H]3C4CC[C@H]5[C@@H]3[C@]1(C(=O)OC)[C@H]1C[C@H]2[C@]42O[C@@]512
InChIInChI=1S/C17H18O5/c1-20-12(18)14-8-5-9-15(14,13(19)21-2)11-7-4-3-6(10(11)14)16(8)17(7,9)22-16/h6-11H,3-5H2,1-2H3/t6-,7?,8+,9+,10-,11+,14-,15-,16-,17+/m0/s1
InChIKeyHEOIBYSBMUHRQF-JCZWRZRWSA-N
XLogP0.76
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate with MolForge

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Related Compounds

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dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate (CID 125034090) is dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate is COC(=O)[C@]12[C@@H]3C4CC[C@H]5[C@@H]3[C@]1(C(=O)OC)[C@H]1C[C@H]2[C@]42O[C@@]512.
What is the InChIKey of dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate?
The InChIKey is HEOIBYSBMUHRQF-JCZWRZRWSA-N. The full InChI is InChI=1S/C17H18O5/c1-20-12(18)14-8-5-9-15(14,13(19)21-2)11-7-4-3-6(10(11)14)16(8)17(7,9)22-16/h6-11H,3-5H2,1-2H3/t6-,7?,8+,9+,10-,11+,14-,15-,16-,17+/m0/s1.
What are the key properties of dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate?
dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate has a molecular weight of 302.33 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,4R,5R,7R,8S,9S,10S,11R,14R)-3-oxaheptacyclo[6.5.1.02,4.02,7.04,11.05,9.010,14]tetradecane-8,9-dicarboxylate is sourced from PubChem (CID 125034090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).