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

C27H34O3S2 — CID 56849997

IUPAC(4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H34O3S2/c1-18(2)22-15-14-19(3)16-24(22)29-26-23(17-25(28)30-26)27(31-20-10-6-4-7-11-20)32-21-12-8-5-9-13-21/h4-13,18-19,22-24,26-27H,14-17H2,1-3H3/t19-,22+,23-,24-,26-/m1/s1
InChIKeyYHQXOXHIBXBZSZ-JUZSCTAFSA-N
MW470.70 g/mol
LogP7.26
Rot. Bonds8

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

(4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one (PubChem CID 56849997) has the molecular formula C27H34O3S2 and a molecular weight of 470.70 g/mol. Its IUPAC name is (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
PubChem CID56849997
Molecular FormulaC27H34O3S2
Molecular Weight470.70 g/mol
Exact Mass470.19
IUPAC Name(4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)C[C@H]1C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C27H34O3S2/c1-18(2)22-15-14-19(3)16-24(22)29-26-23(17-25(28)30-26)27(31-20-10-6-4-7-11-20)32-21-12-8-5-9-13-21/h4-13,18-19,22-24,26-27H,14-17H2,1-3H3/t19-,22+,23-,24-,26-/m1/s1
InChIKeyYHQXOXHIBXBZSZ-JUZSCTAFSA-N
XLogP7.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

NO Data IN this field
CID 6711510
(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
CID 14106308
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate
CID 135018683
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
(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
(4R,5R)-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-one
CID 10392689
[(2R,3R)-5-oxo-3-[phenyl-bis(phenylsulfanyl)methyl]oxolan-2-yl] acetate
CID 10503736
(3R,4S)-4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanylhexanoic acid
CID 10619676
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-3-phenyl-2-phenylsulfanylpent-4-enoate
CID 10862763
(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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The IUPAC name of (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one (CID 56849997) is (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one.
What is the SMILES notation for (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The canonical SMILES for (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-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.
What is the InChIKey of (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
The InChIKey is YHQXOXHIBXBZSZ-JUZSCTAFSA-N. The full InChI is InChI=1S/C27H34O3S2/c1-18(2)22-15-14-19(3)16-24(22)29-26-23(17-25(28)30-26)27(31-20-10-6-4-7-11-20)32-21-12-8-5-9-13-21/h4-13,18-19,22-24,26-27H,14-17H2,1-3H3/t19-,22+,23-,24-,26-/m1/s1.
What are the key properties of (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one?
(4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one has a molecular weight of 470.70 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[bis(phenylsulfanyl)methyl]-5-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxolan-2-one is sourced from PubChem (CID 56849997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).