(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one

C20H28O3Se — CID 57382026

IUPAC(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C[C@@H]([Se]c2ccccc2)C(=O)O1
InChIInChI=1S/C20H28O3Se/c1-13(2)16-10-9-14(3)11-17(16)22-19-12-18(20(21)23-19)24-15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14-,16+,17-,18-,19-/m1/s1
InChIKeyUOXMTMMXCLRSCJ-RSRPTUBKSA-N
MW395.40 g/mol
LogP3.56
Rot. Bonds5

About (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one

(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (PubChem CID 57382026) has the molecular formula C20H28O3Se and a molecular weight of 395.40 g/mol. Its IUPAC name is (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
PubChem CID57382026
Molecular FormulaC20H28O3Se
Molecular Weight395.40 g/mol
Exact Mass396.12
IUPAC Name(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C[C@@H]([Se]c2ccccc2)C(=O)O1
InChIInChI=1S/C20H28O3Se/c1-13(2)16-10-9-14(3)11-17(16)22-19-12-18(20(21)23-19)24-15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14-,16+,17-,18-,19-/m1/s1
InChIKeyUOXMTMMXCLRSCJ-RSRPTUBKSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

NO Data IN this field
CID 6711510
(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 139092226
5-((2-Isopropyl-5-methylcyclohexyl)oxy)-4-(phenylthio)dihydro-2(3H)-furanone
CID 363963
5-(2-Isopropyl-5-methylcyclohexyloxy)-3-methyl-4-(phenylthio)tetrahydrofuran-2-one
CID 591240
Gyakfrgidptilz-uyhmyptgsa-
CID 10914274
(3aS,7R,7aR)-3-methyl-7-phenylselanyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 5461813
(4R,5R)-4-benzyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 10404398
(3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 10450210
(3S,4S,5S)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one
CID 10981325
(4R,5R)-5-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylsulfanyloxolan-2-one
CID 11078574
(4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 11180998
(3R,4R,5R)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-[(Z)-pent-2-enyl]oxolan-2-one
CID 11227693

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?
The IUPAC name of (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one (CID 57382026) is (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one.
What is the SMILES notation for (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?
The canonical SMILES for (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C[C@@H]([Se]c2ccccc2)C(=O)O1.
What is the InChIKey of (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?
The InChIKey is UOXMTMMXCLRSCJ-RSRPTUBKSA-N. The full InChI is InChI=1S/C20H28O3Se/c1-13(2)16-10-9-14(3)11-17(16)22-19-12-18(20(21)23-19)24-15-7-5-4-6-8-15/h4-8,13-14,16-19H,9-12H2,1-3H3/t14-,16+,17-,18-,19-/m1/s1.
What are the key properties of (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one?
(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one has a molecular weight of 395.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one is sourced from PubChem (CID 57382026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).