(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

C23H30O6S — CID 88915599

IUPAC(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCSC(C)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C23H30O6S/c1-10(2)21-16(28-21)17-23(29-17)20(4)7-6-12-13(9-25-18(12)24)14(20)8-15-22(23,27-15)19(21)26-11(3)30-5/h10-11,14-17,19H,6-9H2,1-5H3/t11?,14-,15-,16-,17-,19+,20-,21-,22+,23+/m0/s1
InChIKeyVRVSDIKDYREYNG-IGMNVYERSA-N
MW434.55 g/mol
LogP2.84
Rot. Bonds4

About (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one

(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (PubChem CID 88915599) has the molecular formula C23H30O6S and a molecular weight of 434.55 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID88915599
Molecular FormulaC23H30O6S
Molecular Weight434.55 g/mol
Exact Mass434.18
IUPAC Name(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
SMILESCSC(C)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C23H30O6S/c1-10(2)21-16(28-21)17-23(29-17)20(4)7-6-12-13(9-25-18(12)24)14(20)8-15-22(23,27-15)19(21)26-11(3)30-5/h10-11,14-17,19H,6-9H2,1-5H3/t11?,14-,15-,16-,17-,19+,20-,21-,22+,23+/m0/s1
InChIKeyVRVSDIKDYREYNG-IGMNVYERSA-N
XLogP2.84
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The IUPAC name of (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one (CID 88915599) is (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one.
What is the SMILES notation for (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The canonical SMILES for (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is CSC(C)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2.
What is the InChIKey of (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
The InChIKey is VRVSDIKDYREYNG-IGMNVYERSA-N. The full InChI is InChI=1S/C23H30O6S/c1-10(2)21-16(28-21)17-23(29-17)20(4)7-6-12-13(9-25-18(12)24)14(20)8-15-22(23,27-15)19(21)26-11(3)30-5/h10-11,14-17,19H,6-9H2,1-5H3/t11?,14-,15-,16-,17-,19+,20-,21-,22+,23+/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one?
(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one has a molecular weight of 434.55 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-8-(1-methylsulfanylethoxy)-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one is sourced from PubChem (CID 88915599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).