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

C19H30O11 — CID 161423055

IUPACbis(carbon dioxide);methyl (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.O=C=O.O=C=O
InChIInChI=1S/C17H30O7.2CO2/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;2*2-1-3/h11-13,18-19,21H,5-10H2,1-4H3;;/t11-,12-,13?,15?,16?,17?;;/m1../s1
InChIKeyVWZLULMNQZJEIO-VFZPQVJGSA-N
MW434.44 g/mol
LogP-0.29
Rot. Bonds7

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

bis(carbon dioxide);methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 161423055) has the molecular formula C19H30O11 and a molecular weight of 434.44 g/mol. Its IUPAC name is bis(carbon dioxide);methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namebis(carbon dioxide);methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID161423055
Molecular FormulaC19H30O11
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Namebis(carbon dioxide);methyl (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.O=C=O.O=C=O
InChIInChI=1S/C17H30O7.2CO2/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;2*2-1-3/h11-13,18-19,21H,5-10H2,1-4H3;;/t11-,12-,13?,15?,16?,17?;;/m1../s1
InChIKeyVWZLULMNQZJEIO-VFZPQVJGSA-N
XLogP-0.29
TPSA173.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 bis(carbon dioxide);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 bis(carbon dioxide);methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate (CID 161423055) is bis(carbon dioxide);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 bis(carbon dioxide);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 bis(carbon dioxide);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.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is VWZLULMNQZJEIO-VFZPQVJGSA-N. The full InChI is InChI=1S/C17H30O7.2CO2/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;2*2-1-3/h11-13,18-19,21H,5-10H2,1-4H3;;/t11-,12-,13?,15?,16?,17?;;/m1../s1.
What are the key properties of bis(carbon dioxide);methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate?
bis(carbon dioxide);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 434.44 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);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 161423055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).