(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione

C21H24O3S — CID 57326845

IUPAC(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
SMILESC[C@H]1C(=O)/C=C/C(C)(C)[C@@H]2C=C(CC[C@@H]1Sc1ccccc1)C(=O)O2
InChIInChI=1S/C21H24O3S/c1-14-17(22)11-12-21(2,3)19-13-15(20(23)24-19)9-10-18(14)25-16-7-5-4-6-8-16/h4-8,11-14,18-19H,9-10H2,1-3H3/b12-11+/t14-,18-,19-/m0/s1
InChIKeySODGUPVHXIKFHV-OSHRSNGKSA-N
MW356.49 g/mol
LogP4.58
Rot. Bonds2

About (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione

(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione (PubChem CID 57326845) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione.

Molecular Properties

Compound Name(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
PubChem CID57326845
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
SMILESC[C@H]1C(=O)/C=C/C(C)(C)[C@@H]2C=C(CC[C@@H]1Sc1ccccc1)C(=O)O2
InChIInChI=1S/C21H24O3S/c1-14-17(22)11-12-21(2,3)19-13-15(20(23)24-19)9-10-18(14)25-16-7-5-4-6-8-16/h4-8,11-14,18-19H,9-10H2,1-3H3/b12-11+/t14-,18-,19-/m0/s1
InChIKeySODGUPVHXIKFHV-OSHRSNGKSA-N
XLogP4.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione with MolForge

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Related Compounds

(3S,3aS,5aS,9bS)-3-[(2-fluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188957
(3S,3aS,5aS,9bS)-3-[(4-fluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188958
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188963
(3S,3aS,5aS,9bS)-3-[(3,4-difluorophenyl)sulfanylmethyl]-5a,9-dimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188967
[(1R,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)-2-phenylsulfanylethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 127035548
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188964
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
CID 122188956
ethyl (E)-2-(4-cyclopropylsulfanylphenyl)-3-[(3R,4S)-3,4-difluorocyclopentyl]prop-2-enoate
CID 58328497
ethyl (E)-3-cyclopentyl-2-(4-cyclopropylsulfanyl-3-fluorophenyl)prop-2-enoate
CID 57956592
ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate
CID 58328450
ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-methylsulfanylphenyl)prop-2-enoate
CID 58328507
ethyl (E)-3-[(3S,4R)-3,4-difluorocyclopentyl]-2-(4-ethylsulfanylphenyl)prop-2-enoate
CID 58328529

Frequently Asked Questions

What is the IUPAC name of (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione?
The IUPAC name of (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione (CID 57326845) is (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione.
What is the SMILES notation for (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione?
The canonical SMILES for (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione is C[C@H]1C(=O)/C=C/C(C)(C)[C@@H]2C=C(CC[C@@H]1Sc1ccccc1)C(=O)O2.
What is the InChIKey of (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione?
The InChIKey is SODGUPVHXIKFHV-OSHRSNGKSA-N. The full InChI is InChI=1S/C21H24O3S/c1-14-17(22)11-12-21(2,3)19-13-15(20(23)24-19)9-10-18(14)25-16-7-5-4-6-8-16/h4-8,11-14,18-19H,9-10H2,1-3H3/b12-11+/t14-,18-,19-/m0/s1.
What are the key properties of (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione?
(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione has a molecular weight of 356.49 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione is sourced from PubChem (CID 57326845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).