dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

C19H30O6 — CID 139192084

IUPACdimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESCCCCCCCC1O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H](C(=O)OC)[C@H]3C(=O)OC
InChIInChI=1S/C19H30O6/c1-4-5-6-7-8-9-13-24-16-11-10-12(17(16)25-13)15(19(21)23-3)14(11)18(20)22-2/h11-17H,4-10H2,1-3H3/t11-,12+,13?,14-,15-,16-,17+/m0/s1
InChIKeyLTXTVDZWEPWOGN-JDVSOLJBSA-N
MW354.44 g/mol
LogP2.69
Rot. Bonds8

About dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (PubChem CID 139192084) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
PubChem CID139192084
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Namedimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESCCCCCCCC1O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H](C(=O)OC)[C@H]3C(=O)OC
InChIInChI=1S/C19H30O6/c1-4-5-6-7-8-9-13-24-16-11-10-12(17(16)25-13)15(19(21)23-3)14(11)18(20)22-2/h11-17H,4-10H2,1-3H3/t11-,12+,13?,14-,15-,16-,17+/m0/s1
InChIKeyLTXTVDZWEPWOGN-JDVSOLJBSA-N
XLogP2.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (CID 139192084) is dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is CCCCCCCC1O[C@@H]2[C@@H]3C[C@H]([C@@H]2O1)[C@H](C(=O)OC)[C@H]3C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The InChIKey is LTXTVDZWEPWOGN-JDVSOLJBSA-N. The full InChI is InChI=1S/C19H30O6/c1-4-5-6-7-8-9-13-24-16-11-10-12(17(16)25-13)15(19(21)23-3)14(11)18(20)22-2/h11-17H,4-10H2,1-3H3/t11-,12+,13?,14-,15-,16-,17+/m0/s1.
What are the key properties of dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate has a molecular weight of 354.44 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,6S,7S,8S,9S)-4-heptyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is sourced from PubChem (CID 139192084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).