[(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol

C27H34F2O6S — CID 142272047

IUPAC[(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol
SMILESCS.C[C@@H]1CC(C2C[C@H](F)C3=CC(=O)C=CC3(C)C2)C(C)(CC(O)F)C1(C=O)OC(=O)c1ccco1
InChIInChI=1S/C26H30F2O6.CH4S/c1-15-9-18(16-10-20(27)19-11-17(30)6-7-24(19,2)12-16)25(3,13-22(28)31)26(15,14-29)34-23(32)21-5-4-8-33-21;1-2/h4-8,11,14-16,18,20,22,31H,9-10,12-13H2,1-3H3;2H,1H3/t15-,16?,18?,20+,22?,24?,25?,26?;/m1./s1
InChIKeyNDNZBTWQNMTWNJ-BVOKMMMCSA-N
MW524.63 g/mol
LogP5.08
Rot. Bonds6

About [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol

[(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol (PubChem CID 142272047) has the molecular formula C27H34F2O6S and a molecular weight of 524.63 g/mol. Its IUPAC name is [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol.

Molecular Properties

Compound Name[(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol
PubChem CID142272047
Molecular FormulaC27H34F2O6S
Molecular Weight524.63 g/mol
Exact Mass524.20
IUPAC Name[(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol
SMILESCS.C[C@@H]1CC(C2C[C@H](F)C3=CC(=O)C=CC3(C)C2)C(C)(CC(O)F)C1(C=O)OC(=O)c1ccco1
InChIInChI=1S/C26H30F2O6.CH4S/c1-15-9-18(16-10-20(27)19-11-17(30)6-7-24(19,2)12-16)25(3,13-22(28)31)26(15,14-29)34-23(32)21-5-4-8-33-21;1-2/h4-8,11,14-16,18,20,22,31H,9-10,12-13H2,1-3H3;2H,1H3/t15-,16?,18?,20+,22?,24?,25?,26?;/m1./s1
InChIKeyNDNZBTWQNMTWNJ-BVOKMMMCSA-N
XLogP5.08
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol with MolForge

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Related Compounds

(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid
CID 163427501
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 11260328
(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90766406
(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 10205441
[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
CID 10229682
[(6S,9R,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 142853508
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethoxysulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 169447078
[(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 87278727
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethoxysulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 24771997
[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 89311472
(6S,9R,16R,17S)-6,9-difluoro-17-[2-(furan-2-carbonyloxy)ethyl]-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 142271982
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11-hydroxy-17-(4-hydroxybut-2-enylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 123178135

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol?
The IUPAC name of [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol (CID 142272047) is [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol.
What is the SMILES notation for [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol?
The canonical SMILES for [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol is CS.C[C@@H]1CC(C2C[C@H](F)C3=CC(=O)C=CC3(C)C2)C(C)(CC(O)F)C1(C=O)OC(=O)c1ccco1.
What is the InChIKey of [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol?
The InChIKey is NDNZBTWQNMTWNJ-BVOKMMMCSA-N. The full InChI is InChI=1S/C26H30F2O6.CH4S/c1-15-9-18(16-10-20(27)19-11-17(30)6-7-24(19,2)12-16)25(3,13-22(28)31)26(15,14-29)34-23(32)21-5-4-8-33-21;1-2/h4-8,11,14-16,18,20,22,31H,9-10,12-13H2,1-3H3;2H,1H3/t15-,16?,18?,20+,22?,24?,25?,26?;/m1./s1.
What are the key properties of [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol?
[(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol has a molecular weight of 524.63 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol is sourced from PubChem (CID 142272047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).