[(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate

C25H46O7 — CID 71080012

IUPAC[(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate
SMILESCCCCOC[C@H]1C(=O)C(OC(C)=O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C25H46O7/c1-6-10-14-28-18-20-21(27)23(32-19(5)26)25(31-17-13-9-4)24(30-16-12-8-3)22(20)29-15-11-7-2/h20,22-25H,6-18H2,1-5H3/t20-,22+,23?,24-,25-/m0/s1
InChIKeyXTSRRFSJUAXXJE-VRCBSPKVSA-N
MW458.64 g/mol
LogP4.49
Rot. Bonds18

About [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate

[(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate (PubChem CID 71080012) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate
PubChem CID71080012
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name[(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate
SMILESCCCCOC[C@H]1C(=O)C(OC(C)=O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C25H46O7/c1-6-10-14-28-18-20-21(27)23(32-19(5)26)25(31-17-13-9-4)24(30-16-12-8-3)22(20)29-15-11-7-2/h20,22-25H,6-18H2,1-5H3/t20-,22+,23?,24-,25-/m0/s1
InChIKeyXTSRRFSJUAXXJE-VRCBSPKVSA-N
XLogP4.49
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.49
H-Bond Donors ≤ 50
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 [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate?
The IUPAC name of [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate (CID 71080012) is [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate is CCCCOC[C@H]1C(=O)C(OC(C)=O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate?
The InChIKey is XTSRRFSJUAXXJE-VRCBSPKVSA-N. The full InChI is InChI=1S/C25H46O7/c1-6-10-14-28-18-20-21(27)23(32-19(5)26)25(31-17-13-9-4)24(30-16-12-8-3)22(20)29-15-11-7-2/h20,22-25H,6-18H2,1-5H3/t20-,22+,23?,24-,25-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate?
[(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate has a molecular weight of 458.64 g/mol, XLogP of 4.49, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5R)-2,3,4-tributoxy-5-(butoxymethyl)-6-oxocyclohexyl] acetate is sourced from PubChem (CID 71080012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).