(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one

C33H38O3S2 — CID 10392689

IUPAC(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C33H38O3S2/c1-23(2)28-20-19-24(3)21-30(28)35-32-29(22-31(34)36-32)33(25-13-7-4-8-14-25,37-26-15-9-5-10-16-26)38-27-17-11-6-12-18-27/h4-18,23-24,28-30,32H,19-22H2,1-3H3/t24-,28+,29-,30-,32-/m1/s1
InChIKeyKLVPWKLNDSYCDU-IXXTWTCNSA-N
MW546.80 g/mol
LogP8.79
Rot. Bonds9

About (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one

(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one (PubChem CID 10392689) has the molecular formula C33H38O3S2 and a molecular weight of 546.80 g/mol. Its IUPAC name is (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
PubChem CID10392689
Molecular FormulaC33H38O3S2
Molecular Weight546.80 g/mol
Exact Mass546.23
IUPAC Name(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C33H38O3S2/c1-23(2)28-20-19-24(3)21-30(28)35-32-29(22-31(34)36-32)33(25-13-7-4-8-14-25,37-26-15-9-5-10-16-26)38-27-17-11-6-12-18-27/h4-18,23-24,28-30,32H,19-22H2,1-3H3/t24-,28+,29-,30-,32-/m1/s1
InChIKeyKLVPWKLNDSYCDU-IXXTWTCNSA-N
XLogP8.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

NO Data IN this field
CID 6711510
(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
(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
(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
(5R)-3-[(1R)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 71662894
(5R)-3-[(1S)-4,4-bis[(4-fluorophenyl)sulfanyl]-1-hydroxybutyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylselanyloxolan-2-one
CID 71663990
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
3a-(Benzenesulfonyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,4,9,9a-tetrahydrobenzo[f][2]benzofuran-1-one
CID 23524570
(4R,5S)-5-pentyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
CID 10051448
(3R,4R,5R)-3-methyl-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
CID 10370580
(4S,5R)-5-tridecyl-4-[tris(phenylsulfanyl)methyl]oxolan-2-one
CID 10483825

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one?
The IUPAC name of (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one (CID 10392689) is (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one.
What is the SMILES notation for (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one?
The canonical SMILES for (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1.
What is the InChIKey of (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one?
The InChIKey is KLVPWKLNDSYCDU-IXXTWTCNSA-N. The full InChI is InChI=1S/C33H38O3S2/c1-23(2)28-20-19-24(3)21-30(28)35-32-29(22-31(34)36-32)33(25-13-7-4-8-14-25,37-26-15-9-5-10-16-26)38-27-17-11-6-12-18-27/h4-18,23-24,28-30,32H,19-22H2,1-3H3/t24-,28+,29-,30-,32-/m1/s1.
What are the key properties of (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one?
(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one has a molecular weight of 546.80 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one is sourced from PubChem (CID 10392689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).