9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid

C34H45F5O5 — CID 10211365

IUPAC9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid
SMILESC[C@]1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1CCCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C34H45F5O5/c1-32(25-15-17-26(40)18-16-25)23-44-30-22-27(41)19-20-28(30)29(32)14-10-5-3-2-4-8-12-24(31(42)43)13-9-6-7-11-21-33(35,36)34(37,38)39/h15-20,22,24,29,40-41H,2-14,21,23H2,1H3,(H,42,43)/t24?,29-,32-/m1/s1
InChIKeyXQHCPSSROGHLSH-HGPJAXDPSA-N
MW628.72 g/mol
LogP9.89
Rot. Bonds18

About 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid

9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid (PubChem CID 10211365) has the molecular formula C34H45F5O5 and a molecular weight of 628.72 g/mol. Its IUPAC name is 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid.

Molecular Properties

Compound Name9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid
PubChem CID10211365
Molecular FormulaC34H45F5O5
Molecular Weight628.72 g/mol
Exact Mass628.32
IUPAC Name9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid
SMILESC[C@]1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1CCCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C34H45F5O5/c1-32(25-15-17-26(40)18-16-25)23-44-30-22-27(41)19-20-28(30)29(32)14-10-5-3-2-4-8-12-24(31(42)43)13-9-6-7-11-21-33(35,36)34(37,38)39/h15-20,22,24,29,40-41H,2-14,21,23H2,1H3,(H,42,43)/t24?,29-,32-/m1/s1
InChIKeyXQHCPSSROGHLSH-HGPJAXDPSA-N
XLogP9.89
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 59.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid?
The IUPAC name of 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid (CID 10211365) is 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid.
What is the SMILES notation for 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid?
The canonical SMILES for 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid is C[C@]1(c2ccc(O)cc2)COc2cc(O)ccc2[C@H]1CCCCCCCCC(CCCCCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid?
The InChIKey is XQHCPSSROGHLSH-HGPJAXDPSA-N. The full InChI is InChI=1S/C34H45F5O5/c1-32(25-15-17-26(40)18-16-25)23-44-30-22-27(41)19-20-28(30)29(32)14-10-5-3-2-4-8-12-24(31(42)43)13-9-6-7-11-21-33(35,36)34(37,38)39/h15-20,22,24,29,40-41H,2-14,21,23H2,1H3,(H,42,43)/t24?,29-,32-/m1/s1.
What are the key properties of 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid?
9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid has a molecular weight of 628.72 g/mol, XLogP of 9.89, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,10,10,10-pentafluoro-2-[8-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoic acid is sourced from PubChem (CID 10211365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).