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

C20H26O3S — CID 10860932

IUPAC(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1Sc1ccccc1
InChIInChI=1S/C20H26O3S/c1-13(2)16-10-9-14(3)11-17(16)22-20-18(12-19(21)23-20)24-15-7-5-4-6-8-15/h4-8,12-14,16-17,20H,9-11H2,1-3H3/t14-,16+,17-,20+/m1/s1
InChIKeyDULSKGQNGNXUFF-ASKNOMKYSA-N
MW346.49 g/mol
LogP5.02
Rot. Bonds5

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

(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one (PubChem CID 10860932) has the molecular formula C20H26O3S and a molecular weight of 346.49 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one
PubChem CID10860932
Molecular FormulaC20H26O3S
Molecular Weight346.49 g/mol
Exact Mass346.16
IUPAC Name(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1Sc1ccccc1
InChIInChI=1S/C20H26O3S/c1-13(2)16-10-9-14(3)11-17(16)22-20-18(12-19(21)23-20)24-15-7-5-4-6-8-15/h4-8,12-14,16-17,20H,9-11H2,1-3H3/t14-,16+,17-,20+/m1/s1
InChIKeyDULSKGQNGNXUFF-ASKNOMKYSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one?
The IUPAC name of (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one (CID 10860932) is (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@H]1OC(=O)C=C1Sc1ccccc1.
What is the InChIKey of (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one?
The InChIKey is DULSKGQNGNXUFF-ASKNOMKYSA-N. The full InChI is InChI=1S/C20H26O3S/c1-13(2)16-10-9-14(3)11-17(16)22-20-18(12-19(21)23-20)24-15-7-5-4-6-8-15/h4-8,12-14,16-17,20H,9-11H2,1-3H3/t14-,16+,17-,20+/m1/s1.
What are the key properties of (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one?
(2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one has a molecular weight of 346.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylsulfanyl-2H-furan-5-one is sourced from PubChem (CID 10860932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).