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

C40H56O6Se2 — CID 139092226

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.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C[C@@H]([Se]c2ccccc2)C(=O)O1
InChIInChI=1S/2C20H28O3Se/c2*1-13(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/h2*4-8,13-14,16-19H,9-12H2,1-3H3/t2*14-,16+,17-,18-,19-/m11/s1
InChIKeyQPAYPAGBSFRMRB-RQVPHPEESA-N
MW790.80 g/mol
LogP7.11
Rot. Bonds10

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 139092226) has the molecular formula C40H56O6Se2 and a molecular weight of 790.80 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 CID139092226
Molecular FormulaC40H56O6Se2
Molecular Weight790.80 g/mol
Exact Mass792.24
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.CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1C[C@@H]([Se]c2ccccc2)C(=O)O1
InChIInChI=1S/2C20H28O3Se/c2*1-13(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/h2*4-8,13-14,16-19H,9-12H2,1-3H3/t2*14-,16+,17-,18-,19-/m11/s1
InChIKeyQPAYPAGBSFRMRB-RQVPHPEESA-N
XLogP7.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.80
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 57382026
(3S,3aS,9aR)-3a-methyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one;(3R,3aR,9aS)-3a-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 90834440
(3R,4R,5R)-4-benzyl-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 10450210
(3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one
CID 10839879
(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
(4R,5S)-4-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
CID 11376965
(3S,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 57381588
(3S,4R,5R)-3-[(E,1S)-1-hydroxy-3-phenylprop-2-enyl]-5-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-phenylselanyloxolan-2-one
CID 146031912

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 139092226) 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.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 QPAYPAGBSFRMRB-RQVPHPEESA-N. The full InChI is InChI=1S/2C20H28O3Se/c2*1-13(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/h2*4-8,13-14,16-19H,9-12H2,1-3H3/t2*14-,16+,17-,18-,19-/m11/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 790.80 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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 139092226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).