2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid

C27H46O6Si — CID 70390068

IUPAC2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CC[C@H]1C(CC(=O)O)[C@@H](O)C[C@H]1O[C@@H]1C=CC=CO1)C1CCCCC1
InChIInChI=1S/C27H46O6Si/c1-27(2,3)34(4,5)33-23(19-11-7-6-8-12-19)15-14-20-21(17-25(29)30)22(28)18-24(20)32-26-13-9-10-16-31-26/h9-10,13,16,19-24,26,28H,6-8,11-12,14-15,17-18H2,1-5H3,(H,29,30)/t20-,21?,22-,23+,24+,26+/m0/s1
InChIKeyDTEBHAWVMLWUBI-ASBMPYGHSA-N
MW494.75 g/mol
LogP6.02
Rot. Bonds10

About 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid

2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid (PubChem CID 70390068) has the molecular formula C27H46O6Si and a molecular weight of 494.75 g/mol. Its IUPAC name is 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid
PubChem CID70390068
Molecular FormulaC27H46O6Si
Molecular Weight494.75 g/mol
Exact Mass494.31
IUPAC Name2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CC[C@H]1C(CC(=O)O)[C@@H](O)C[C@H]1O[C@@H]1C=CC=CO1)C1CCCCC1
InChIInChI=1S/C27H46O6Si/c1-27(2,3)34(4,5)33-23(19-11-7-6-8-12-19)15-14-20-21(17-25(29)30)22(28)18-24(20)32-26-13-9-10-16-31-26/h9-10,13,16,19-24,26,28H,6-8,11-12,14-15,17-18H2,1-5H3,(H,29,30)/t20-,21?,22-,23+,24+,26+/m0/s1
InChIKeyDTEBHAWVMLWUBI-ASBMPYGHSA-N
XLogP6.02
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid?
The IUPAC name of 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid (CID 70390068) is 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid?
The canonical SMILES for 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid is CC(C)(C)[Si](C)(C)O[C@H](CC[C@H]1C(CC(=O)O)[C@@H](O)C[C@H]1O[C@@H]1C=CC=CO1)C1CCCCC1.
What is the InChIKey of 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid?
The InChIKey is DTEBHAWVMLWUBI-ASBMPYGHSA-N. The full InChI is InChI=1S/C27H46O6Si/c1-27(2,3)34(4,5)33-23(19-11-7-6-8-12-19)15-14-20-21(17-25(29)30)22(28)18-24(20)32-26-13-9-10-16-31-26/h9-10,13,16,19-24,26,28H,6-8,11-12,14-15,17-18H2,1-5H3,(H,29,30)/t20-,21?,22-,23+,24+,26+/m0/s1.
What are the key properties of 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid?
2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid has a molecular weight of 494.75 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5S)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylpropyl]-5-hydroxy-3-[[(2R)-2H-pyran-2-yl]oxy]cyclopentyl]acetic acid is sourced from PubChem (CID 70390068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).