methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate

C34H66O7 — CID 67471444

IUPACmethyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate
SMILESCCCCOC[C@H]1O[C@@H](C(CC)CCC(CCC)CC(=O)OC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C34H66O7/c1-8-14-21-37-26-29-32(38-22-15-9-2)34(40-24-17-11-4)33(39-23-16-10-3)31(41-29)28(13-6)20-19-27(18-12-5)25-30(35)36-7/h27-29,31-34H,8-26H2,1-7H3/t27?,28?,29-,31+,32-,33+,34+/m1/s1
InChIKeyNHGHCJGFIIPDRR-WEMCOGTPSA-N
MW586.90 g/mol
LogP7.91
Rot. Bonds26

About methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate

methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate (PubChem CID 67471444) has the molecular formula C34H66O7 and a molecular weight of 586.90 g/mol. Its IUPAC name is methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate
PubChem CID67471444
Molecular FormulaC34H66O7
Molecular Weight586.90 g/mol
Exact Mass586.48
IUPAC Namemethyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate
SMILESCCCCOC[C@H]1O[C@@H](C(CC)CCC(CCC)CC(=O)OC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C34H66O7/c1-8-14-21-37-26-29-32(38-22-15-9-2)34(40-24-17-11-4)33(39-23-16-10-3)31(41-29)28(13-6)20-19-27(18-12-5)25-30(35)36-7/h27-29,31-34H,8-26H2,1-7H3/t27?,28?,29-,31+,32-,33+,34+/m1/s1
InChIKeyNHGHCJGFIIPDRR-WEMCOGTPSA-N
XLogP7.91
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 57.91
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 methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate?
The IUPAC name of methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate (CID 67471444) is methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate.
What is the SMILES notation for methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate?
The canonical SMILES for methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate is CCCCOC[C@H]1O[C@@H](C(CC)CCC(CCC)CC(=O)OC)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate?
The InChIKey is NHGHCJGFIIPDRR-WEMCOGTPSA-N. The full InChI is InChI=1S/C34H66O7/c1-8-14-21-37-26-29-32(38-22-15-9-2)34(40-24-17-11-4)33(39-23-16-10-3)31(41-29)28(13-6)20-19-27(18-12-5)25-30(35)36-7/h27-29,31-34H,8-26H2,1-7H3/t27?,28?,29-,31+,32-,33+,34+/m1/s1.
What are the key properties of methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate?
methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate has a molecular weight of 586.90 g/mol, XLogP of 7.91, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propyl-6-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]octanoate is sourced from PubChem (CID 67471444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).