(2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid

C28H50O6Si — CID 56994477

IUPAC(2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
SMILESCOC(=O)CC=CC[C@@H](O)[C@](C=CCCCCCCO[Si](C)(C)C(C)(C)C)(C(=O)O)C1CCCC1
InChIInChI=1S/C28H50O6Si/c1-27(2,3)35(5,6)34-22-16-10-8-7-9-15-21-28(26(31)32,23-17-11-12-18-23)24(29)19-13-14-20-25(30)33-4/h13-15,21,23-24,29H,7-12,16-20,22H2,1-6H3,(H,31,32)/t24-,28-/m1/s1
InChIKeyDVYQHFZSEGBNSA-UFHPHHKVSA-N
MW510.79 g/mol
LogP6.65
Rot. Bonds16

About (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid

(2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid (PubChem CID 56994477) has the molecular formula C28H50O6Si and a molecular weight of 510.79 g/mol. Its IUPAC name is (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid.

Molecular Properties

Compound Name(2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
PubChem CID56994477
Molecular FormulaC28H50O6Si
Molecular Weight510.79 g/mol
Exact Mass510.34
IUPAC Name(2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid
SMILESCOC(=O)CC=CC[C@@H](O)[C@](C=CCCCCCCO[Si](C)(C)C(C)(C)C)(C(=O)O)C1CCCC1
InChIInChI=1S/C28H50O6Si/c1-27(2,3)35(5,6)34-22-16-10-8-7-9-15-21-28(26(31)32,23-17-11-12-18-23)24(29)19-13-14-20-25(30)33-4/h13-15,21,23-24,29H,7-12,16-20,22H2,1-6H3,(H,31,32)/t24-,28-/m1/s1
InChIKeyDVYQHFZSEGBNSA-UFHPHHKVSA-N
XLogP6.65
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 56.65
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 (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid?
The IUPAC name of (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid (CID 56994477) is (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid.
What is the SMILES notation for (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid?
The canonical SMILES for (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid is COC(=O)CC=CC[C@@H](O)[C@](C=CCCCCCCO[Si](C)(C)C(C)(C)C)(C(=O)O)C1CCCC1.
What is the InChIKey of (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid?
The InChIKey is DVYQHFZSEGBNSA-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H50O6Si/c1-27(2,3)35(5,6)34-22-16-10-8-7-9-15-21-28(26(31)32,23-17-11-12-18-23)24(29)19-13-14-20-25(30)33-4/h13-15,21,23-24,29H,7-12,16-20,22H2,1-6H3,(H,31,32)/t24-,28-/m1/s1.
What are the key properties of (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid?
(2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid has a molecular weight of 510.79 g/mol, XLogP of 6.65, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[tert-butyl(dimethyl)silyl]oxy-2-cyclopentyl-2-[(1R)-1-hydroxy-6-methoxy-6-oxohex-3-enyl]dec-3-enoic acid is sourced from PubChem (CID 56994477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).