(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

C35H38O7S2 — CID 71661661

IUPAC(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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3ccccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C35H38O7S2/c1-23(2)29-19-18-24(3)20-31(29)41-34-32-30(33(36)42-34)21-25-12-10-11-13-26(25)22-35(32,43(37,38)27-14-6-4-7-15-27)44(39,40)28-16-8-5-9-17-28/h4-17,21,23-24,29,31-32,34H,18-20,22H2,1-3H3/t24-,29+,31-,32-,34-/m1/s1
InChIKeyCZGJYKMOVKGWIL-FWCFTXTGSA-N
MW634.82 g/mol
LogP6.25
Rot. Bonds7

About (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

(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 (PubChem CID 71661661) has the molecular formula C35H38O7S2 and a molecular weight of 634.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71661661
Molecular FormulaC35H38O7S2
Molecular Weight634.82 g/mol
Exact Mass634.21
IUPAC Name(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
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3ccccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21
InChIInChI=1S/C35H38O7S2/c1-23(2)29-19-18-24(3)20-31(29)41-34-32-30(33(36)42-34)21-25-12-10-11-13-26(25)22-35(32,43(37,38)27-14-6-4-7-15-27)44(39,40)28-16-8-5-9-17-28/h4-17,21,23-24,29,31-32,34H,18-20,22H2,1-3H3/t24-,29+,31-,32-,34-/m1/s1
InChIKeyCZGJYKMOVKGWIL-FWCFTXTGSA-N
XLogP6.25
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 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
[(S)-[2-[2,2-bis(phenylsulfanyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
CID 71661663
[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
CID 71661664
(2R)-4-[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-hydroxymethyl]-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 71661838
[(S)-[2-[2,2-bis(benzenesulfonyl)ethyl]-5-fluorophenyl]-[(2R)-3-methyl-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-5-oxo-2H-furan-4-yl]methyl] acetate
CID 71661839
(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
(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
(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
3a-(Benzenesulfonyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 23524570
(3R,3aS,9aR)-3a-(benzenesulfonyl)-3-[(1R,3R,5R)-3-methyl-5-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 59990976

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C2=Cc3ccccc3CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)[C@H]21.
What is the InChIKey of (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?
The InChIKey is CZGJYKMOVKGWIL-FWCFTXTGSA-N. The full InChI is InChI=1S/C35H38O7S2/c1-23(2)29-19-18-24(3)20-31(29)41-34-32-30(33(36)42-34)21-25-12-10-11-13-26(25)22-35(32,43(37,38)27-14-6-4-7-15-27)44(39,40)28-16-8-5-9-17-28/h4-17,21,23-24,29,31-32,34H,18-20,22H2,1-3H3/t24-,29+,31-,32-,34-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 634.82 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71661661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).