dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

C22H28O4 — CID 10383650

IUPACdimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC)[C@@]3(C3=CCCCC3)[C@@]21C1=CCCCC1
InChIInChI=1S/C22H28O4/c1-25-19(23)17-15-16-18(20(24)26-2)22(16,14-11-7-4-8-12-14)21(15,17)13-9-5-3-6-10-13/h9,11,15-18H,3-8,10,12H2,1-2H3/t15-,16-,17+,18+,21-,22-/m0/s1
InChIKeyJSBIFZBUGDHNNT-ANWWMBAISA-N
MW356.46 g/mol
LogP3.81
Rot. Bonds4

About dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (PubChem CID 10383650) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
PubChem CID10383650
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namedimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC)[C@@]3(C3=CCCCC3)[C@@]21C1=CCCCC1
InChIInChI=1S/C22H28O4/c1-25-19(23)17-15-16-18(20(24)26-2)22(16,14-11-7-4-8-12-14)21(15,17)13-9-5-3-6-10-13/h9,11,15-18H,3-8,10,12H2,1-2H3/t15-,16-,17+,18+,21-,22-/m0/s1
InChIKeyJSBIFZBUGDHNNT-ANWWMBAISA-N
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (CID 10383650) is dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is COC(=O)[C@H]1[C@@H]2[C@H]3[C@H](C(=O)OC)[C@@]3(C3=CCCCC3)[C@@]21C1=CCCCC1.
What is the InChIKey of dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The InChIKey is JSBIFZBUGDHNNT-ANWWMBAISA-N. The full InChI is InChI=1S/C22H28O4/c1-25-19(23)17-15-16-18(20(24)26-2)22(16,14-11-7-4-8-12-14)21(15,17)13-9-5-3-6-10-13/h9,11,15-18H,3-8,10,12H2,1-2H3/t15-,16-,17+,18+,21-,22-/m0/s1.
What are the key properties of dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate has a molecular weight of 356.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is sourced from PubChem (CID 10383650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).