(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one

C23H32O4S — CID 10982344

IUPAC(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one
SMILESCCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CC(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C23H32O4S/c1-4-5-6-7-8-12-15-18-21(27-23(2,3)26-18)19-16-20(22(24)25-19)28-17-13-10-9-11-14-17/h9-15,18-21H,4-8,16H2,1-3H3/b15-12+/t18-,19+,20?,21-/m0/s1
InChIKeyIOEJKSFEDKWZDE-GPRVYQJDSA-N
MW404.57 g/mol
LogP5.51
Rot. Bonds9

About (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one

(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one (PubChem CID 10982344) has the molecular formula C23H32O4S and a molecular weight of 404.57 g/mol. Its IUPAC name is (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one
PubChem CID10982344
Molecular FormulaC23H32O4S
Molecular Weight404.57 g/mol
Exact Mass404.20
IUPAC Name(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one
SMILESCCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CC(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C23H32O4S/c1-4-5-6-7-8-12-15-18-21(27-23(2,3)26-18)19-16-20(22(24)25-19)28-17-13-10-9-11-14-17/h9-15,18-21H,4-8,16H2,1-3H3/b15-12+/t18-,19+,20?,21-/m0/s1
InChIKeyIOEJKSFEDKWZDE-GPRVYQJDSA-N
XLogP5.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761566
methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761567
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
ethyl 2-[(3R,4R)-3-[acetyloxy(phenylsulfanyl)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-2-yl]acetate
CID 59916237
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519
ethyl 3-phenylsulfanyl-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoate
CID 9981316
ethyl 4-[(2R,3S,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]-3-phenylsulfanylbutanoate
CID 10409186
methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate
CID 10885500
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-6-[(R)-acetyloxy-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2-phenylsulfanyloxane-2-carboxylate
CID 10907648
methyl (3aR,4R,6R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylsulfanyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 11004413

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one (CID 10982344) is (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one is CCCCCC/C=C/[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CC(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one?
The InChIKey is IOEJKSFEDKWZDE-GPRVYQJDSA-N. The full InChI is InChI=1S/C23H32O4S/c1-4-5-6-7-8-12-15-18-21(27-23(2,3)26-18)19-16-20(22(24)25-19)28-17-13-10-9-11-14-17/h9-15,18-21H,4-8,16H2,1-3H3/b15-12+/t18-,19+,20?,21-/m0/s1.
What are the key properties of (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one?
(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one has a molecular weight of 404.57 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10982344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).