dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate

C16H15ClO5 — CID 42640492

IUPACdimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate
SMILESCOC(=O)C1=C[C@H](C(=O)OC)[C@H]2c3cc(Cl)ccc3OC[C@@H]12
InChIInChI=1S/C16H15ClO5/c1-20-15(18)9-6-11(16(19)21-2)14-10-5-8(17)3-4-13(10)22-7-12(9)14/h3-6,11-12,14H,7H2,1-2H3/t11-,12-,14+/m0/s1
InChIKeyVLTGRWPUTLSICI-SGMGOOAPSA-N
MW322.74 g/mol
LogP2.33
Rot. Bonds2

About dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate

dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate (PubChem CID 42640492) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate
PubChem CID42640492
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Namedimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate
SMILESCOC(=O)C1=C[C@H](C(=O)OC)[C@H]2c3cc(Cl)ccc3OC[C@@H]12
InChIInChI=1S/C16H15ClO5/c1-20-15(18)9-6-11(16(19)21-2)14-10-5-8(17)3-4-13(10)22-7-12(9)14/h3-6,11-12,14H,7H2,1-2H3/t11-,12-,14+/m0/s1
InChIKeyVLTGRWPUTLSICI-SGMGOOAPSA-N
XLogP2.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate?
The IUPAC name of dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate (CID 42640492) is dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate is COC(=O)C1=C[C@H](C(=O)OC)[C@H]2c3cc(Cl)ccc3OC[C@@H]12.
What is the InChIKey of dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate?
The InChIKey is VLTGRWPUTLSICI-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-20-15(18)9-6-11(16(19)21-2)14-10-5-8(17)3-4-13(10)22-7-12(9)14/h3-6,11-12,14H,7H2,1-2H3/t11-,12-,14+/m0/s1.
What are the key properties of dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate?
dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate has a molecular weight of 322.74 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3aR,9bS)-8-chloro-1,3a,4,9b-tetrahydrocyclopenta[c]chromene-1,3-dicarboxylate is sourced from PubChem (CID 42640492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).