(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

C20H34O2Se2 — CID 15349595

IUPAC(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2[Se][Se][C@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C
InChIInChI=1S/C20H34O2Se2/c1-17(2)11-7-9-19(17,5)15(21)13(11)23-24-14-12-8-10-20(6,16(14)22)18(12,3)4/h11-16,21-22H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16+,19+,20+/m1/s1
InChIKeyVWECPWWNHAWTES-CILRADMLSA-N
MW464.41 g/mol
LogP3.52
Rot. Bonds3

About (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 15349595) has the molecular formula C20H34O2Se2 and a molecular weight of 464.41 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID15349595
Molecular FormulaC20H34O2Se2
Molecular Weight464.41 g/mol
Exact Mass466.09
IUPAC Name(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2[Se][Se][C@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C
InChIInChI=1S/C20H34O2Se2/c1-17(2)11-7-9-19(17,5)15(21)13(11)23-24-14-12-8-10-20(6,16(14)22)18(12,3)4/h11-16,21-22H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16+,19+,20+/m1/s1
InChIKeyVWECPWWNHAWTES-CILRADMLSA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(2S,3R)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 101471521
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
(1R,2R,3S,4R)-3-(hydroxyamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124910474
2-hydroxyethyl-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]azanium
CID 11868352
1,7,7-trimethyl-3-(propan-2-ylamino)bicyclo[2.2.1]heptan-2-ol
CID 14764693
(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820197
(1R,2R,3S,4R)-3-(2-hydroxyethylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124768497
3-(dimethylamino)-4,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 547533
ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 7054096
(1R,2S,3R,4R)-3-(butylamino)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 98129574
(1R)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 91115294
(1R,2S,3R,4S)-3-benzhydryl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 124677295

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol (CID 15349595) is (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)[C@H]2[Se][Se][C@H]1[C@H]2CC[C@@](C)([C@H]1O)C2(C)C.
What is the InChIKey of (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is VWECPWWNHAWTES-CILRADMLSA-N. The full InChI is InChI=1S/C20H34O2Se2/c1-17(2)11-7-9-19(17,5)15(21)13(11)23-24-14-12-8-10-20(6,16(14)22)18(12,3)4/h11-16,21-22H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16+,19+,20+/m1/s1.
What are the key properties of (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol?
(1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 464.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-[[(1S,2S,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]diselanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 15349595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).