methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate

C17H30O7 — CID 58409712

IUPACmethyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCCCC12OC(C(=O)OC)C(C)(O)C(C)(O1)[C@H](O)[C@H]2O
InChIInChI=1S/C17H30O7/c1-5-6-7-8-9-10-17-12(19)11(18)16(3,24-17)15(2,21)13(23-17)14(20)22-4/h11-13,18-19,21H,5-10H2,1-4H3/t11-,12-,13?,15?,16?,17?/m1/s1
InChIKeyLZTQDJRVJOCQQS-WQBFZRLMSA-N
MW346.42 g/mol
LogP0.88
Rot. Bonds7

About methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate

methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 58409712) has the molecular formula C17H30O7 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID58409712
Molecular FormulaC17H30O7
Molecular Weight346.42 g/mol
Exact Mass346.20
IUPAC Namemethyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
SMILESCCCCCCCC12OC(C(=O)OC)C(C)(O)C(C)(O1)[C@H](O)[C@H]2O
InChIInChI=1S/C17H30O7/c1-5-6-7-8-9-10-17-12(19)11(18)16(3,24-17)15(2,21)13(23-17)14(20)22-4/h11-13,18-19,21H,5-10H2,1-4H3/t11-,12-,13?,15?,16?,17?/m1/s1
InChIKeyLZTQDJRVJOCQQS-WQBFZRLMSA-N
XLogP0.88
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate (CID 58409712) is methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate is CCCCCCCC12OC(C(=O)OC)C(C)(O)C(C)(O1)[C@H](O)[C@H]2O.
What is the InChIKey of methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is LZTQDJRVJOCQQS-WQBFZRLMSA-N. The full InChI is InChI=1S/C17H30O7/c1-5-6-7-8-9-10-17-12(19)11(18)16(3,24-17)15(2,21)13(23-17)14(20)22-4/h11-13,18-19,21H,5-10H2,1-4H3/t11-,12-,13?,15?,16?,17?/m1/s1.
What are the key properties of methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 0.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 58409712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).