(6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one

C29H31FO5S — CID 71662194

IUPAC(6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)=C21
InChIInChI=1S/C29H31FO5S/c1-17(2)23-12-9-18(3)13-25(23)34-29-27-24(28(31)35-29)15-20-14-21(30)11-10-19(20)16-26(27)36(32,33)22-7-5-4-6-8-22/h4-8,10-11,14-15,17-18,23,25,29H,9,12-13,16H2,1-3H3/t18-,23+,25-,29-/m1/s1
InChIKeyICFCSJBSAMQJOQ-DBSHUUASSA-N
MW510.63 g/mol
LogP5.85
Rot. Bonds5

About (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one

(6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one (PubChem CID 71662194) has the molecular formula C29H31FO5S and a molecular weight of 510.63 g/mol. Its IUPAC name is (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one.

Molecular Properties

Compound Name(6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one
PubChem CID71662194
Molecular FormulaC29H31FO5S
Molecular Weight510.63 g/mol
Exact Mass510.19
IUPAC Name(6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)=C21
InChIInChI=1S/C29H31FO5S/c1-17(2)23-12-9-18(3)13-25(23)34-29-27-24(28(31)35-29)15-20-14-21(30)11-10-19(20)16-26(27)36(32,33)22-7-5-4-6-8-22/h4-8,10-11,14-15,17-18,23,25,29H,9,12-13,16H2,1-3H3/t18-,23+,25-,29-/m1/s1
InChIKeyICFCSJBSAMQJOQ-DBSHUUASSA-N
XLogP5.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one with MolForge

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Related Compounds

(3R,3aR)-4,4-bis(benzenesulfonyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one
CID 71663813
bis((6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,11,13-tetraen-4-one);ethoxyethane
CID 139191130
(3R,3aR)-4,4-bis[(4-fluorophenyl)sulfonyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,3a,5,6-tetrahydro-2-benzofuran-1-one
CID 71661287
(6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,11,13-tetraen-4-one
CID 71661840
(3S,6R,7R)-8,8-bis(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-4-one
CID 71662197
(2S)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 11234310
(2R)-3-(benzenesulfonyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 11268947
(3R,3aR)-4,4-bis(benzenesulfonyl)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3a,5,6,7-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 71661473
(6R,7R)-8,8-bis(benzenesulfonyl)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(14),2,10,12-tetraen-4-one
CID 71661661
[(S)-[2-(benzenesulfonylmethyl)phenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
CID 71663460

Frequently Asked Questions

What is the IUPAC name of (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one?
The IUPAC name of (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one (CID 71662194) is (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one.
What is the SMILES notation for (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one?
The canonical SMILES for (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3cc(F)ccc3CC(S(=O)(=O)c3ccccc3)=C21.
What is the InChIKey of (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one?
The InChIKey is ICFCSJBSAMQJOQ-DBSHUUASSA-N. The full InChI is InChI=1S/C29H31FO5S/c1-17(2)23-12-9-18(3)13-25(23)34-29-27-24(28(31)35-29)15-20-14-21(30)11-10-19(20)16-26(27)36(32,33)22-7-5-4-6-8-22/h4-8,10-11,14-15,17-18,23,25,29H,9,12-13,16H2,1-3H3/t18-,23+,25-,29-/m1/s1.
What are the key properties of (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one?
(6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one has a molecular weight of 510.63 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-(benzenesulfonyl)-13-fluoro-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxatricyclo[8.4.0.03,7]tetradeca-1(10),2,7,11,13-pentaen-4-one is sourced from PubChem (CID 71662194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).