dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate

C20H18O4 — CID 102370718

IUPACdimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate
SMILESCOC(=O)[C@H]1Cc2cccc3c2-c2c(cccc21)C[C@H]3C(=O)OC
InChIInChI=1S/C20H18O4/c1-23-19(21)15-9-11-5-4-8-14-16(20(22)24-2)10-12-6-3-7-13(15)17(12)18(11)14/h3-8,15-16H,9-10H2,1-2H3/t15-,16+
InChIKeyIDSKELKYHCDHGZ-IYBDPMFKSA-N
MW322.36 g/mol
LogP2.98
Rot. Bonds2

About dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate

dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate (PubChem CID 102370718) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate
PubChem CID102370718
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namedimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate
SMILESCOC(=O)[C@H]1Cc2cccc3c2-c2c(cccc21)C[C@H]3C(=O)OC
InChIInChI=1S/C20H18O4/c1-23-19(21)15-9-11-5-4-8-14-16(20(22)24-2)10-12-6-3-7-13(15)17(12)18(11)14/h3-8,15-16H,9-10H2,1-2H3/t15-,16+
InChIKeyIDSKELKYHCDHGZ-IYBDPMFKSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 83985069
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
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CID 640509
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CID 130348279
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CID 158912693
methyl 2-oxotricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene-9-carboxylate
CID 102398113
methyl 1-hydroxy-4-methyl-2,3-dihydro-1H-indene-2-carboxylate
CID 115024529
methyl (1R,2R)-2-phenyl-2,3-dihydro-1H-indene-1-carboxylate
CID 101211176
methyl 3-chloro-4-methyl-2,3-dihydro-1H-indene-1-carboxylate
CID 144594436
methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate?
The IUPAC name of dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate (CID 102370718) is dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate.
What is the SMILES notation for dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate?
The canonical SMILES for dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate is COC(=O)[C@H]1Cc2cccc3c2-c2c(cccc21)C[C@H]3C(=O)OC.
What is the InChIKey of dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate?
The InChIKey is IDSKELKYHCDHGZ-IYBDPMFKSA-N. The full InChI is InChI=1S/C20H18O4/c1-23-19(21)15-9-11-5-4-8-14-16(20(22)24-2)10-12-6-3-7-13(15)17(12)18(11)14/h3-8,15-16H,9-10H2,1-2H3/t15-,16+.
What are the key properties of dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate?
dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,9R)-4,5,9,10-tetrahydropyrene-4,9-dicarboxylate is sourced from PubChem (CID 102370718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).