dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate

C19H26O5 — CID 11473099

IUPACdimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CCCCC2=C2CCC(=O)CC[C@@H]21
InChIInChI=1S/C19H26O5/c1-23-18(21)16-14-6-4-3-5-12(14)13-9-7-11(20)8-10-15(13)17(16)19(22)24-2/h14-17H,3-10H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyKVKJYUJULUYKGS-TWMKSMIVSA-N
MW334.41 g/mol
LogP2.82
Rot. Bonds2

About dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate

dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate (PubChem CID 11473099) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate
PubChem CID11473099
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Namedimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CCCCC2=C2CCC(=O)CC[C@@H]21
InChIInChI=1S/C19H26O5/c1-23-18(21)16-14-6-4-3-5-12(14)13-9-7-11(20)8-10-15(13)17(16)19(22)24-2/h14-17H,3-10H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyKVKJYUJULUYKGS-TWMKSMIVSA-N
XLogP2.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate with MolForge

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Related Compounds

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methyl bicyclo[4.1.0]heptane-7-carboxylate
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methyl 4-oxocycloheptane-1-carboxylate
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methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
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dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl (2S)-2-methyl-5-oxocyclooctane-1-carboxylate
CID 101379896
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Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate?
The IUPAC name of dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate (CID 11473099) is dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate?
The canonical SMILES for dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CCCCC2=C2CCC(=O)CC[C@@H]21.
What is the InChIKey of dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate?
The InChIKey is KVKJYUJULUYKGS-TWMKSMIVSA-N. The full InChI is InChI=1S/C19H26O5/c1-23-18(21)16-14-6-4-3-5-12(14)13-9-7-11(20)8-10-15(13)17(16)19(22)24-2/h14-17H,3-10H2,1-2H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate?
dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate has a molecular weight of 334.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,5R,6S,6aR)-9-oxo-1,2,3,4,4a,5,6,6a,7,8,10,11-dodecahydrocyclohepta[c]naphthalene-5,6-dicarboxylate is sourced from PubChem (CID 11473099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).