dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate

C17H28O9 — CID 44539348

IUPACdimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate
SMILESCCCCCCC[C@@]12OC([C@H](O)[C@H]1O)C(O)(C(=O)OC)[C@@H](C(=O)OC)O2
InChIInChI=1S/C17H28O9/c1-4-5-6-7-8-9-16-11(19)10(18)12(25-16)17(22,15(21)24-3)13(26-16)14(20)23-2/h10-13,18-19,22H,4-9H2,1-3H3/t10-,11-,12?,13-,16+,17?/m1/s1
InChIKeyJALHJFSCDVPAKH-KJORZQAMSA-N
MW376.40 g/mol
LogP-0.36
Rot. Bonds8

About dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate

dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate (PubChem CID 44539348) has the molecular formula C17H28O9 and a molecular weight of 376.40 g/mol. Its IUPAC name is dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate
PubChem CID44539348
Molecular FormulaC17H28O9
Molecular Weight376.40 g/mol
Exact Mass376.17
IUPAC Namedimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate
SMILESCCCCCCC[C@@]12OC([C@H](O)[C@H]1O)C(O)(C(=O)OC)[C@@H](C(=O)OC)O2
InChIInChI=1S/C17H28O9/c1-4-5-6-7-8-9-16-11(19)10(18)12(25-16)17(22,15(21)24-3)13(26-16)14(20)23-2/h10-13,18-19,22H,4-9H2,1-3H3/t10-,11-,12?,13-,16+,17?/m1/s1
InChIKeyJALHJFSCDVPAKH-KJORZQAMSA-N
XLogP-0.36
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate?
The IUPAC name of dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate (CID 44539348) is dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate is CCCCCCC[C@@]12OC([C@H](O)[C@H]1O)C(O)(C(=O)OC)[C@@H](C(=O)OC)O2.
What is the InChIKey of dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate?
The InChIKey is JALHJFSCDVPAKH-KJORZQAMSA-N. The full InChI is InChI=1S/C17H28O9/c1-4-5-6-7-8-9-16-11(19)10(18)12(25-16)17(22,15(21)24-3)13(26-16)14(20)23-2/h10-13,18-19,22H,4-9H2,1-3H3/t10-,11-,12?,13-,16+,17?/m1/s1.
What are the key properties of dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate?
dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate has a molecular weight of 376.40 g/mol, XLogP of -0.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3S,6R,7R)-1-heptyl-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4-dicarboxylate is sourced from PubChem (CID 44539348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).