(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid

C38H46O5Si — CID 134865704

IUPAC(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid
SMILESCC(C)(C)[Si](OCCCC[C@H](C(=O)O)[C@H](OC1CCCCO1)c1cccc2ccccc12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46O5Si/c1-38(2,3)44(30-19-6-4-7-20-30,31-21-8-5-9-22-31)42-28-15-12-24-34(37(39)40)36(43-35-26-13-14-27-41-35)33-25-16-18-29-17-10-11-23-32(29)33/h4-11,16-23,25,34-36H,12-15,24,26-28H2,1-3H3,(H,39,40)/t34-,35?,36+/m0/s1
InChIKeyVCJMEVIMSLCNAH-LOZVQPLVSA-N
MW610.87 g/mol
LogP7.87
Rot. Bonds13

About (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid

(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid (PubChem CID 134865704) has the molecular formula C38H46O5Si and a molecular weight of 610.87 g/mol. Its IUPAC name is (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid
PubChem CID134865704
Molecular FormulaC38H46O5Si
Molecular Weight610.87 g/mol
Exact Mass610.31
IUPAC Name(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid
SMILESCC(C)(C)[Si](OCCCC[C@H](C(=O)O)[C@H](OC1CCCCO1)c1cccc2ccccc12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H46O5Si/c1-38(2,3)44(30-19-6-4-7-20-30,31-21-8-5-9-22-31)42-28-15-12-24-34(37(39)40)36(43-35-26-13-14-27-41-35)33-25-16-18-29-17-10-11-23-32(29)33/h4-11,16-23,25,34-36H,12-15,24,26-28H2,1-3H3,(H,39,40)/t34-,35?,36+/m0/s1
InChIKeyVCJMEVIMSLCNAH-LOZVQPLVSA-N
XLogP7.87
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.87
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S*,3R*)-5-(tert-butyldiphenylsilanyloxy)-3-methoxymethoxy-2-(3,4,5-trifluorophenyl)pentanoate
CID 66838992
benzyl (2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoate
CID 90820223
[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-7-oxo-8-[(2R,4S,6R)-2-phenyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]octanoate
CID 10865877
methyl 2-[(2R,4R,5R,6S)-6-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-5-methyl-2-phenyl-1,3-dioxan-4-yl]acetate
CID 11757200
(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-oxan-2-yloxy(phenyl)methyl]hexanoic acid
CID 12000631
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-2-phenyl-[1,3]dioxan-4-yl}-acetic acid methyl ester
CID 46844801
Ethyl 2-((4s,6r)-6-((s)-2-(t-butyldiphenylsilyloxy)propyl)-2-phenyl-1,3-dioxan-4-yl)acetate
CID 129837626
[(1S)-1-naphthalen-2-ylethyl] (3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-8-[(2R,4S,6R)-6-(ethoxymethyl)-2-phenyl-1,3-dioxan-4-yl]-5-methoxy-7-oxooctanoate
CID 134878829
(3R,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134971645
(3S,6R)-3-[(2S,3R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxy-3,6-dihydro-2H-pyran-3-yl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134971646
5-Methylidene-2,6-dinaphthalen-1-yl-1,3-dioxan-4-one
CID 135005879
5-Methylidene-2,6-dinaphthalen-2-yl-1,3-dioxan-4-one
CID 135007166

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid?
The IUPAC name of (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid (CID 134865704) is (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid.
What is the SMILES notation for (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid?
The canonical SMILES for (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid is CC(C)(C)[Si](OCCCC[C@H](C(=O)O)[C@H](OC1CCCCO1)c1cccc2ccccc12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid?
The InChIKey is VCJMEVIMSLCNAH-LOZVQPLVSA-N. The full InChI is InChI=1S/C38H46O5Si/c1-38(2,3)44(30-19-6-4-7-20-30,31-21-8-5-9-22-31)42-28-15-12-24-34(37(39)40)36(43-35-26-13-14-27-41-35)33-25-16-18-29-17-10-11-23-32(29)33/h4-11,16-23,25,34-36H,12-15,24,26-28H2,1-3H3,(H,39,40)/t34-,35?,36+/m0/s1.
What are the key properties of (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid?
(2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid has a molecular weight of 610.87 g/mol, XLogP of 7.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(S)-naphthalen-1-yl(oxan-2-yloxy)methyl]hexanoic acid is sourced from PubChem (CID 134865704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).