(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran

C29H42O4S — CID 23582944

IUPAC(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran
SMILESCC1=CC[C@H]([C@@]2(C)OC(C)(C)O[C@H]2C[C@@H]2OC2(C)C)O[C@H]1CC/C(C)=C/CSc1ccccc1
InChIInChI=1S/C29H42O4S/c1-20(17-18-34-22-11-9-8-10-12-22)13-15-23-21(2)14-16-24(30-23)29(7)26(32-28(5,6)33-29)19-25-27(3,4)31-25/h8-12,14,17,23-26H,13,15-16,18-19H2,1-7H3/b20-17+/t23-,24+,25-,26-,29+/m0/s1
InChIKeyPQAXSDZKLWYBKK-STSODLHFSA-N
MW486.72 g/mol
LogP7.09
Rot. Bonds9

About (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran

(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran (PubChem CID 23582944) has the molecular formula C29H42O4S and a molecular weight of 486.72 g/mol. Its IUPAC name is (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran
PubChem CID23582944
Molecular FormulaC29H42O4S
Molecular Weight486.72 g/mol
Exact Mass486.28
IUPAC Name(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran
SMILESCC1=CC[C@H]([C@@]2(C)OC(C)(C)O[C@H]2C[C@@H]2OC2(C)C)O[C@H]1CC/C(C)=C/CSc1ccccc1
InChIInChI=1S/C29H42O4S/c1-20(17-18-34-22-11-9-8-10-12-22)13-15-23-21(2)14-16-24(30-23)29(7)26(32-28(5,6)33-29)19-25-27(3,4)31-25/h8-12,14,17,23-26H,13,15-16,18-19H2,1-7H3/b20-17+/t23-,24+,25-,26-,29+/m0/s1
InChIKeyPQAXSDZKLWYBKK-STSODLHFSA-N
XLogP7.09
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran with MolForge

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Related Compounds

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CID 135048532
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CID 135050688
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CID 10906135

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran (CID 23582944) is (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran is CC1=CC[C@H]([C@@]2(C)OC(C)(C)O[C@H]2C[C@@H]2OC2(C)C)O[C@H]1CC/C(C)=C/CSc1ccccc1.
What is the InChIKey of (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran?
The InChIKey is PQAXSDZKLWYBKK-STSODLHFSA-N. The full InChI is InChI=1S/C29H42O4S/c1-20(17-18-34-22-11-9-8-10-12-22)13-15-23-21(2)14-16-24(30-23)29(7)26(32-28(5,6)33-29)19-25-27(3,4)31-25/h8-12,14,17,23-26H,13,15-16,18-19H2,1-7H3/b20-17+/t23-,24+,25-,26-,29+/m0/s1.
What are the key properties of (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran?
(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran has a molecular weight of 486.72 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran is sourced from PubChem (CID 23582944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).