7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid

C27H52O4Si — CID 54188781

IUPAC7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(CCC1CC[C@@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)C
InChIInChI=1S/C27H52O4Si/c1-8-9-20-27(4,5)25(31-32(6,7)21(2)3)19-17-22-16-18-24(28)23(22)14-12-10-11-13-15-26(29)30/h10,12,21-25,28H,8-9,11,13-20H2,1-7H3,(H,29,30)/t22?,23-,24-,25?/m1/s1
InChIKeyPGZYRZVXZXCUTR-VHQZPVSYSA-N
MW468.80 g/mol
LogP7.57
Rot. Bonds16

About 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid

7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 54188781) has the molecular formula C27H52O4Si and a molecular weight of 468.80 g/mol. Its IUPAC name is 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID54188781
Molecular FormulaC27H52O4Si
Molecular Weight468.80 g/mol
Exact Mass468.36
IUPAC Name7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(CCC1CC[C@@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)C
InChIInChI=1S/C27H52O4Si/c1-8-9-20-27(4,5)25(31-32(6,7)21(2)3)19-17-22-16-18-24(28)23(22)14-12-10-11-13-15-26(29)30/h10,12,21-25,28H,8-9,11,13-20H2,1-7H3,(H,29,30)/t22?,23-,24-,25?/m1/s1
InChIKeyPGZYRZVXZXCUTR-VHQZPVSYSA-N
XLogP7.57
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid (CID 54188781) is 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid is CCCCC(C)(C)C(CCC1CC[C@@H](O)[C@@H]1CC=CCCCC(=O)O)O[Si](C)(C)C(C)C.
What is the InChIKey of 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is PGZYRZVXZXCUTR-VHQZPVSYSA-N. The full InChI is InChI=1S/C27H52O4Si/c1-8-9-20-27(4,5)25(31-32(6,7)21(2)3)19-17-22-16-18-24(28)23(22)14-12-10-11-13-15-26(29)30/h10,12,21-25,28H,8-9,11,13-20H2,1-7H3,(H,29,30)/t22?,23-,24-,25?/m1/s1.
What are the key properties of 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid?
7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 468.80 g/mol, XLogP of 7.57, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5R)-2-[3-[dimethyl(propan-2-yl)silyl]oxy-4,4-dimethyloctyl]-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 54188781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).