[(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate

C23H23Cl2FO4S — CID 149344801

IUPAC[(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate
SMILESCC(=O)OCC1SC2(CC2OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1F
InChIInChI=1S/C23H23Cl2FO4S/c1-14(27)28-13-19-21(26)22(30-12-16-4-8-18(25)9-5-16)23(31-19)10-20(23)29-11-15-2-6-17(24)7-3-15/h2-9,19-22H,10-13H2,1H3/t19?,20?,21-,22+,23?/m1/s1
InChIKeyYEVZSLDHJOWKQJ-XGRXMRGWSA-N
MW485.40 g/mol
LogP5.62
Rot. Bonds8

About [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate

[(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate (PubChem CID 149344801) has the molecular formula C23H23Cl2FO4S and a molecular weight of 485.40 g/mol. Its IUPAC name is [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate.

Molecular Properties

Compound Name[(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate
PubChem CID149344801
Molecular FormulaC23H23Cl2FO4S
Molecular Weight485.40 g/mol
Exact Mass484.07
IUPAC Name[(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate
SMILESCC(=O)OCC1SC2(CC2OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1F
InChIInChI=1S/C23H23Cl2FO4S/c1-14(27)28-13-19-21(26)22(30-12-16-4-8-18(25)9-5-16)23(31-19)10-20(23)29-11-15-2-6-17(24)7-3-15/h2-9,19-22H,10-13H2,1H3/t19?,20?,21-,22+,23?/m1/s1
InChIKeyYEVZSLDHJOWKQJ-XGRXMRGWSA-N
XLogP5.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.40
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S,5R)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]-3-fluorothiolan-2-yl] acetate
CID 118336357
(4-chlorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141542
(4-chlorophenyl)methyl 2-(trifluoromethyl)oxirane-2-carboxylate
CID 91327408
1-[3-[(4-chlorophenyl)methoxy]azetidin-1-yl]-2-methylpropan-1-one
CID 53034675
bis[(4-chlorophenyl)methyl] but-2-enedioate
CID 54391638
[(2R,3R,4S,5R,6R)-6-(4-chlorophenyl)sulfanyl-5-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102376130
2-[(4-chlorophenyl)methoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 13384299
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate
CID 25160215
3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
CID 66343727
2-[4-(2-acetyloxyethyl)piperazin-1-yl]ethyl acetate;1-chloro-4-ethylbenzene
CID 19776556
1-[3-[(4-chlorophenyl)methoxy]azetidin-1-yl]propan-1-one
CID 53034672
[3-fluoro-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 171035865

Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate?
The IUPAC name of [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate (CID 149344801) is [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate.
What is the SMILES notation for [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate?
The canonical SMILES for [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate is CC(=O)OCC1SC2(CC2OCc2ccc(Cl)cc2)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1F.
What is the InChIKey of [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate?
The InChIKey is YEVZSLDHJOWKQJ-XGRXMRGWSA-N. The full InChI is InChI=1S/C23H23Cl2FO4S/c1-14(27)28-13-19-21(26)22(30-12-16-4-8-18(25)9-5-16)23(31-19)10-20(23)29-11-15-2-6-17(24)7-3-15/h2-9,19-22H,10-13H2,1H3/t19?,20?,21-,22+,23?/m1/s1.
What are the key properties of [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate?
[(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate has a molecular weight of 485.40 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-2,7-bis[(4-chlorophenyl)methoxy]-6-fluoro-4-thiaspiro[2.4]heptan-5-yl]methyl acetate is sourced from PubChem (CID 149344801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).