dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

C18H24O4 — CID 10357678

IUPACdimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)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(C=C(C)C)[C@@]21C=C(C)C
InChIInChI=1S/C18H24O4/c1-9(2)7-17-11(13(17)15(19)21-5)12-14(16(20)22-6)18(12,17)8-10(3)4/h7-8,11-14H,1-6H3/t11-,12-,13+,14+,17-,18-/m0/s1
InChIKeyXJRUTBMZWNXKDI-IKHHRLAKSA-N
MW304.39 g/mol
LogP2.74
Rot. Bonds4

About dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate

dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (PubChem CID 10357678) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
PubChem CID10357678
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namedimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)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(C=C(C)C)[C@@]21C=C(C)C
InChIInChI=1S/C18H24O4/c1-9(2)7-17-11(13(17)15(19)21-5)12-14(16(20)22-6)18(12,17)8-10(3)4/h7-8,11-14H,1-6H3/t11-,12-,13+,14+,17-,18-/m0/s1
InChIKeyXJRUTBMZWNXKDI-IKHHRLAKSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate (CID 10357678) is dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)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(C=C(C)C)[C@@]21C=C(C)C.
What is the InChIKey of dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
The InChIKey is XJRUTBMZWNXKDI-IKHHRLAKSA-N. The full InChI is InChI=1S/C18H24O4/c1-9(2)7-17-11(13(17)15(19)21-5)12-14(16(20)22-6)18(12,17)8-10(3)4/h7-8,11-14H,1-6H3/t11-,12-,13+,14+,17-,18-/m0/s1.
What are the key properties of dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate?
dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4S,5S,6S)-1,2-bis(2-methylprop-1-enyl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate is sourced from PubChem (CID 10357678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).