2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid

C23H44O5Si — CID 68754429

IUPAC2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
SMILESCCCC(CC[C@H]1CC[C@@H]2[C@@H](CO[Si](C)(C)CC(C)C)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C23H44O5Si/c1-6-7-18(23(25)26)10-8-17-9-11-19-20(21(24)12-22(19)27-13-17)14-28-29(4,5)15-16(2)3/h16-22,24H,6-15H2,1-5H3,(H,25,26)/t17-,18?,19+,20+,21+,22-/m0/s1
InChIKeyIXWBZDZYRNGPFV-OIVKVPDKSA-N
MW428.69 g/mol
LogP4.94
Rot. Bonds11

About 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid

2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid (PubChem CID 68754429) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
PubChem CID68754429
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid
SMILESCCCC(CC[C@H]1CC[C@@H]2[C@@H](CO[Si](C)(C)CC(C)C)[C@H](O)C[C@@H]2OC1)C(=O)O
InChIInChI=1S/C23H44O5Si/c1-6-7-18(23(25)26)10-8-17-9-11-19-20(21(24)12-22(19)27-13-17)14-28-29(4,5)15-16(2)3/h16-22,24H,6-15H2,1-5H3,(H,25,26)/t17-,18?,19+,20+,21+,22-/m0/s1
InChIKeyIXWBZDZYRNGPFV-OIVKVPDKSA-N
XLogP4.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.69
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The IUPAC name of 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid (CID 68754429) is 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The canonical SMILES for 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid is CCCC(CC[C@H]1CC[C@@H]2[C@@H](CO[Si](C)(C)CC(C)C)[C@H](O)C[C@@H]2OC1)C(=O)O.
What is the InChIKey of 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
The InChIKey is IXWBZDZYRNGPFV-OIVKVPDKSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-6-7-18(23(25)26)10-8-17-9-11-19-20(21(24)12-22(19)27-13-17)14-28-29(4,5)15-16(2)3/h16-22,24H,6-15H2,1-5H3,(H,25,26)/t17-,18?,19+,20+,21+,22-/m0/s1.
What are the key properties of 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid?
2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid has a molecular weight of 428.69 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]ethyl]pentanoic acid is sourced from PubChem (CID 68754429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).