hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane

C29H58O5Si — CID 71079950

IUPAChydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane
SMILESCCCCOCC1=C[C@@H](CC(C)(C)[Si](C)(C)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H58O5Si/c1-9-13-17-31-23-25-21-24(22-29(5,6)35(7,8)30)26(32-18-14-10-2)28(34-20-16-12-4)27(25)33-19-15-11-3/h21,24,26-28,30H,9-20,22-23H2,1-8H3/t24-,26-,27+,28+/m0/s1
InChIKeyIJDWJOCSXSCDCQ-GDWZEYGFSA-N
MW514.86 g/mol
LogP7.28
Rot. Bonds20

About hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane

hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane (PubChem CID 71079950) has the molecular formula C29H58O5Si and a molecular weight of 514.86 g/mol. Its IUPAC name is hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane.

Molecular Properties

Compound Namehydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane
PubChem CID71079950
Molecular FormulaC29H58O5Si
Molecular Weight514.86 g/mol
Exact Mass514.41
IUPAC Namehydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane
SMILESCCCCOCC1=C[C@@H](CC(C)(C)[Si](C)(C)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C29H58O5Si/c1-9-13-17-31-23-25-21-24(22-29(5,6)35(7,8)30)26(32-18-14-10-2)28(34-20-16-12-4)27(25)33-19-15-11-3/h21,24,26-28,30H,9-20,22-23H2,1-8H3/t24-,26-,27+,28+/m0/s1
InChIKeyIJDWJOCSXSCDCQ-GDWZEYGFSA-N
XLogP7.28
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.86
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane?
The IUPAC name of hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane (CID 71079950) is hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane.
What is the SMILES notation for hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane?
The canonical SMILES for hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane is CCCCOCC1=C[C@@H](CC(C)(C)[Si](C)(C)O)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane?
The InChIKey is IJDWJOCSXSCDCQ-GDWZEYGFSA-N. The full InChI is InChI=1S/C29H58O5Si/c1-9-13-17-31-23-25-21-24(22-29(5,6)35(7,8)30)26(32-18-14-10-2)28(34-20-16-12-4)27(25)33-19-15-11-3/h21,24,26-28,30H,9-20,22-23H2,1-8H3/t24-,26-,27+,28+/m0/s1.
What are the key properties of hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane?
hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane has a molecular weight of 514.86 g/mol, XLogP of 7.28, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-dimethyl-[2-methyl-1-[(1R,4R,5R,6S)-4,5,6-tributoxy-3-(butoxymethyl)cyclohex-2-en-1-yl]propan-2-yl]silane is sourced from PubChem (CID 71079950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).