(2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one

C23H44O6 — CID 70999045

IUPAC(2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one
SMILESCCCCOC[C@@]1(O)CC(=O)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C23H44O6/c1-5-9-13-26-18-23(25)17-19(24)20(27-14-10-6-2)21(28-15-11-7-3)22(23)29-16-12-8-4/h20-22,25H,5-18H2,1-4H3/t20-,21?,22-,23-/m0/s1
InChIKeyYYUPCNUQTMFYKM-XBBFSJMHSA-N
MW416.60 g/mol
LogP4.06
Rot. Bonds17

About (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one

(2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one (PubChem CID 70999045) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one
PubChem CID70999045
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name(2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one
SMILESCCCCOC[C@@]1(O)CC(=O)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C23H44O6/c1-5-9-13-26-18-23(25)17-19(24)20(27-14-10-6-2)21(28-15-11-7-3)22(23)29-16-12-8-4/h20-22,25H,5-18H2,1-4H3/t20-,21?,22-,23-/m0/s1
InChIKeyYYUPCNUQTMFYKM-XBBFSJMHSA-N
XLogP4.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one?
The IUPAC name of (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one (CID 70999045) is (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one.
What is the SMILES notation for (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one?
The canonical SMILES for (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one is CCCCOC[C@@]1(O)CC(=O)[C@H](OCCCC)C(OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one?
The InChIKey is YYUPCNUQTMFYKM-XBBFSJMHSA-N. The full InChI is InChI=1S/C23H44O6/c1-5-9-13-26-18-23(25)17-19(24)20(27-14-10-6-2)21(28-15-11-7-3)22(23)29-16-12-8-4/h20-22,25H,5-18H2,1-4H3/t20-,21?,22-,23-/m0/s1.
What are the key properties of (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one?
(2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one has a molecular weight of 416.60 g/mol, XLogP of 4.06, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2,3,4-tributoxy-5-(butoxymethyl)-5-hydroxycyclohexan-1-one is sourced from PubChem (CID 70999045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).