7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

C32H60O6Si — CID 57109078

IUPAC7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O6Si/c1-8-9-16-24(2)28(38-39(6,7)32(3,4)5)21-20-26-25(17-12-10-11-13-18-30(34)35)27(33)23-29(26)37-31-19-14-15-22-36-31/h10,12,24-29,31,33H,8-9,11,13-23H2,1-7H3,(H,34,35)/t24?,25-,26-,27+,28+,29?,31?/m1/s1
InChIKeyNCBMXOXKHNXDFA-VUKFQUDRSA-N
MW568.91 g/mol
LogP8.09
Rot. Bonds17

About 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid

7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (PubChem CID 57109078) has the molecular formula C32H60O6Si and a molecular weight of 568.91 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
PubChem CID57109078
Molecular FormulaC32H60O6Si
Molecular Weight568.91 g/mol
Exact Mass568.42
IUPAC Name7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H60O6Si/c1-8-9-16-24(2)28(38-39(6,7)32(3,4)5)21-20-26-25(17-12-10-11-13-18-30(34)35)27(33)23-29(26)37-31-19-14-15-22-36-31/h10,12,24-29,31,33H,8-9,11,13-23H2,1-7H3,(H,34,35)/t24?,25-,26-,27+,28+,29?,31?/m1/s1
InChIKeyNCBMXOXKHNXDFA-VUKFQUDRSA-N
XLogP8.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 58.09
H-Bond Donors ≤ 52
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 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid (CID 57109078) is 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is CCCCC(C)[C@H](CC[C@H]1C(OC2CCCCO2)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
The InChIKey is NCBMXOXKHNXDFA-VUKFQUDRSA-N. The full InChI is InChI=1S/C32H60O6Si/c1-8-9-16-24(2)28(38-39(6,7)32(3,4)5)21-20-26-25(17-12-10-11-13-18-30(34)35)27(33)23-29(26)37-31-19-14-15-22-36-31/h10,12,24-29,31,33H,8-9,11,13-23H2,1-7H3,(H,34,35)/t24?,25-,26-,27+,28+,29?,31?/m1/s1.
What are the key properties of 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid?
7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid has a molecular weight of 568.91 g/mol, XLogP of 8.09, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 57109078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).