2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid

C23H46O5Si — CID 18636561

IUPAC2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
SMILESCCCCCC(C)C(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si/c1-8-9-10-11-16(2)21(28-29(6,7)23(3,4)5)13-12-17-18(14-22(26)27)20(25)15-19(17)24/h16-21,24-25H,8-15H2,1-7H3,(H,26,27)/t16?,17-,18-,19-,20+,21?/m1/s1
InChIKeyIJLAZWBBIBZYGP-ZNMIEYKGSA-N
MW430.70 g/mol
LogP5.21
Rot. Bonds12

About 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid

2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid (PubChem CID 18636561) has the molecular formula C23H46O5Si and a molecular weight of 430.70 g/mol. Its IUPAC name is 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
PubChem CID18636561
Molecular FormulaC23H46O5Si
Molecular Weight430.70 g/mol
Exact Mass430.31
IUPAC Name2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid
SMILESCCCCCC(C)C(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H46O5Si/c1-8-9-10-11-16(2)21(28-29(6,7)23(3,4)5)13-12-17-18(14-22(26)27)20(25)15-19(17)24/h16-21,24-25H,8-15H2,1-7H3,(H,26,27)/t16?,17-,18-,19-,20+,21?/m1/s1
InChIKeyIJLAZWBBIBZYGP-ZNMIEYKGSA-N
XLogP5.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.70
LogP ≤ 55.21
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid (CID 18636561) is 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid is CCCCCC(C)C(CC[C@@H]1[C@@H](CC(=O)O)[C@@H](O)C[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid?
The InChIKey is IJLAZWBBIBZYGP-ZNMIEYKGSA-N. The full InChI is InChI=1S/C23H46O5Si/c1-8-9-10-11-16(2)21(28-29(6,7)23(3,4)5)13-12-17-18(14-22(26)27)20(25)15-19(17)24/h16-21,24-25H,8-15H2,1-7H3,(H,26,27)/t16?,17-,18-,19-,20+,21?/m1/s1.
What are the key properties of 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid?
2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid has a molecular weight of 430.70 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-3,5-dihydroxycyclopentyl]acetic acid is sourced from PubChem (CID 18636561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).