(1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C32H40O4S — CID 11706293

IUPAC(1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@]1(O)c1cccc2c1S(=O)(=O)c1c-2cccc1[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C32H40O4S/c1-27(2)19-13-15-29(5,17-19)31(27,33)23-11-7-9-21-22-10-8-12-24(26(22)37(35,36)25(21)23)32(34)28(3,4)20-14-16-30(32,6)18-20/h7-12,19-20,33-34H,13-18H2,1-6H3/t19-,20-,29+,30+,31-,32-/m0/s1
InChIKeyAKVRBNGQGFVEQI-XFEZTCCASA-N
MW520.74 g/mol
LogP6.57
Rot. Bonds2

About (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 11706293) has the molecular formula C32H40O4S and a molecular weight of 520.74 g/mol. Its IUPAC name is (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID11706293
Molecular FormulaC32H40O4S
Molecular Weight520.74 g/mol
Exact Mass520.26
IUPAC Name(1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@]1(O)c1cccc2c1S(=O)(=O)c1c-2cccc1[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C32H40O4S/c1-27(2)19-13-15-29(5,17-19)31(27,33)23-11-7-9-21-22-10-8-12-24(26(22)37(35,36)25(21)23)32(34)28(3,4)20-14-16-30(32,6)18-20/h7-12,19-20,33-34H,13-18H2,1-6H3/t19-,20-,29+,30+,31-,32-/m0/s1
InChIKeyAKVRBNGQGFVEQI-XFEZTCCASA-N
XLogP6.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.74
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 11706293) is (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@H]2CC[C@](C)(C2)[C@]1(O)c1cccc2c1S(=O)(=O)c1c-2cccc1[C@]1(O)C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is AKVRBNGQGFVEQI-XFEZTCCASA-N. The full InChI is InChI=1S/C32H40O4S/c1-27(2)19-13-15-29(5,17-19)31(27,33)23-11-7-9-21-22-10-8-12-24(26(22)37(35,36)25(21)23)32(34)28(3,4)20-14-16-30(32,6)18-20/h7-12,19-20,33-34H,13-18H2,1-6H3/t19-,20-,29+,30+,31-,32-/m0/s1.
What are the key properties of (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 520.74 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[6-[(1R,2R,4S)-2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]-5,5-dioxodibenzothiophen-4-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 11706293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).