(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one

C29H58O6Si — CID 71079955

IUPAC(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
SMILESCCCCOC[C@H]1C(=O)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H58O6Si/c1-9-13-17-32-22-24-25(30)23(21-29(5,6)36(7,8)31)26(33-18-14-10-2)28(35-20-16-12-4)27(24)34-19-15-11-3/h23-24,26-28,31H,9-22H2,1-8H3/t23-,24+,26+,27-,28-/m1/s1
InChIKeyBNFFNCXZZVGJQN-NLAWYYDQSA-N
MW530.86 g/mol
LogP6.54
Rot. Bonds20

About (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one

(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one (PubChem CID 71079955) has the molecular formula C29H58O6Si and a molecular weight of 530.86 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
PubChem CID71079955
Molecular FormulaC29H58O6Si
Molecular Weight530.86 g/mol
Exact Mass530.40
IUPAC Name(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one
SMILESCCCCOC[C@H]1C(=O)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H58O6Si/c1-9-13-17-32-22-24-25(30)23(21-29(5,6)36(7,8)31)26(33-18-14-10-2)28(35-20-16-12-4)27(24)34-19-15-11-3/h23-24,26-28,31H,9-22H2,1-8H3/t23-,24+,26+,27-,28-/m1/s1
InChIKeyBNFFNCXZZVGJQN-NLAWYYDQSA-N
XLogP6.54
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The IUPAC name of (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one (CID 71079955) is (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one.
What is the SMILES notation for (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The canonical SMILES for (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one is CCCCOC[C@H]1C(=O)[C@@H](CC(C)(C)[Si](C)(C)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
The InChIKey is BNFFNCXZZVGJQN-NLAWYYDQSA-N. The full InChI is InChI=1S/C29H58O6Si/c1-9-13-17-32-22-24-25(30)23(21-29(5,6)36(7,8)31)26(33-18-14-10-2)28(35-20-16-12-4)27(24)34-19-15-11-3/h23-24,26-28,31H,9-22H2,1-8H3/t23-,24+,26+,27-,28-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one?
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one has a molecular weight of 530.86 g/mol, XLogP of 6.54, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]cyclohexan-1-one is sourced from PubChem (CID 71079955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).