(2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid

C32H60O7Si2 — CID 123711739

IUPAC(2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid
SMILESCCCCCC(C=C(O[SiH](C)C(C)(C)C)[C@H](CC=CCC(=O)OC)[C@@](O)(C(=O)O)C1CCCC1)O[SiH](C)C(C)(C)C
InChIInChI=1S/C32H60O7Si2/c1-11-12-13-20-25(38-40(9)30(2,3)4)23-27(39-41(10)31(5,6)7)26(21-16-17-22-28(33)37-8)32(36,29(34)35)24-18-14-15-19-24/h16-17,23-26,36,40-41H,11-15,18-22H2,1-10H3,(H,34,35)/t25?,26-,32+,40?,41?/m0/s1
InChIKeyPHKNBBKWWOVALH-ZJHJXHJZSA-N
MW613.00 g/mol
LogP7.29
Rot. Bonds17

About (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid

(2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid (PubChem CID 123711739) has the molecular formula C32H60O7Si2 and a molecular weight of 613.00 g/mol. Its IUPAC name is (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid.

Molecular Properties

Compound Name(2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid
PubChem CID123711739
Molecular FormulaC32H60O7Si2
Molecular Weight613.00 g/mol
Exact Mass612.39
IUPAC Name(2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid
SMILESCCCCCC(C=C(O[SiH](C)C(C)(C)C)[C@H](CC=CCC(=O)OC)[C@@](O)(C(=O)O)C1CCCC1)O[SiH](C)C(C)(C)C
InChIInChI=1S/C32H60O7Si2/c1-11-12-13-20-25(38-40(9)30(2,3)4)23-27(39-41(10)31(5,6)7)26(21-16-17-22-28(33)37-8)32(36,29(34)35)24-18-14-15-19-24/h16-17,23-26,36,40-41H,11-15,18-22H2,1-10H3,(H,34,35)/t25?,26-,32+,40?,41?/m0/s1
InChIKeyPHKNBBKWWOVALH-ZJHJXHJZSA-N
XLogP7.29
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.00
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid?
The IUPAC name of (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid (CID 123711739) is (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid.
What is the SMILES notation for (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid?
The canonical SMILES for (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid is CCCCCC(C=C(O[SiH](C)C(C)(C)C)[C@H](CC=CCC(=O)OC)[C@@](O)(C(=O)O)C1CCCC1)O[SiH](C)C(C)(C)C.
What is the InChIKey of (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid?
The InChIKey is PHKNBBKWWOVALH-ZJHJXHJZSA-N. The full InChI is InChI=1S/C32H60O7Si2/c1-11-12-13-20-25(38-40(9)30(2,3)4)23-27(39-41(10)31(5,6)7)26(21-16-17-22-28(33)37-8)32(36,29(34)35)24-18-14-15-19-24/h16-17,23-26,36,40-41H,11-15,18-22H2,1-10H3,(H,34,35)/t25?,26-,32+,40?,41?/m0/s1.
What are the key properties of (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid?
(2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid has a molecular weight of 613.00 g/mol, XLogP of 7.29, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4,6-bis[[tert-butyl(methyl)silyl]oxy]-2-cyclopentyl-2-hydroxy-3-(5-methoxy-5-oxopent-2-enyl)undec-4-enoic acid is sourced from PubChem (CID 123711739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).