4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one

C22H30O6S — CID 91234171

IUPAC4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one
SMILESCSCOC1C(C(C)C)C(O)C2OC23C2(C)CCC4=C(COC4=O)C2C2CC13O2
InChIInChI=1S/C22H30O6S/c1-10(2)14-16(23)18-22(28-18)20(3)6-5-11-12(8-25-19(11)24)15(20)13-7-21(22,27-13)17(14)26-9-29-4/h10,13-18,23H,5-9H2,1-4H3
InChIKeyYDAYNSFJFLAJDR-UHFFFAOYSA-N
MW422.54 g/mol
LogP2.29
Rot. Bonds4

About 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one

4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one (PubChem CID 91234171) has the molecular formula C22H30O6S and a molecular weight of 422.54 g/mol. Its IUPAC name is 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one.

Molecular Properties

Compound Name4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one
PubChem CID91234171
Molecular FormulaC22H30O6S
Molecular Weight422.54 g/mol
Exact Mass422.18
IUPAC Name4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one
SMILESCSCOC1C(C(C)C)C(O)C2OC23C2(C)CCC4=C(COC4=O)C2C2CC13O2
InChIInChI=1S/C22H30O6S/c1-10(2)14-16(23)18-22(28-18)20(3)6-5-11-12(8-25-19(11)24)15(20)13-7-21(22,27-13)17(14)26-9-29-4/h10,13-18,23H,5-9H2,1-4H3
InChIKeyYDAYNSFJFLAJDR-UHFFFAOYSA-N
XLogP2.29
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.29
H-Bond Donors ≤ 51
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 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one with MolForge

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Related Compounds

(1R,3R,5S,6S,8S,9S,17S)-2-hydroxy-9-methyl-3-propan-2-yl-4,7,14,19-tetraoxaheptacyclo[16.1.1.01,8.03,5.06,8.09,17.012,16]icos-12(16)-en-13-one
CID 129034488
4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid
CID 170240297
[(1S,2S,4S,5R,7R,8R,10S,12R)-14-benzoyl-5-hydroxy-1-methyl-7-(methylsulfanylmethoxy)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadeca-13,16-dien-16-yl] benzoate
CID 143103151
(4S,5S)-5-[(1S,2S,4S,5R,6S,7R)-5,6-dihydroxy-5-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl]-4-ethyl-5-methyl-3,4,6,7-tetrahydro-2-benzofuran-1-one
CID 88930292
(1S,2S,4S,5R,6R,7S,8R,11S)-5-bromo-6,7,8-trihydroxy-1-methyl-6-propan-2-yl-3,14-dioxapentacyclo[9.7.0.02,4.02,8.012,16]octadec-12(16)-en-15-one
CID 15978345
8-hydroxy-1-methyl-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 5589
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-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 162862726
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-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 176519917
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-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 155936984
CID 159163872
CID 159163872
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
5-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] pentanedioate
CID 170261813

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one?
The IUPAC name of 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one (CID 91234171) is 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one.
What is the SMILES notation for 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one?
The canonical SMILES for 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one is CSCOC1C(C(C)C)C(O)C2OC23C2(C)CCC4=C(COC4=O)C2C2CC13O2.
What is the InChIKey of 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one?
The InChIKey is YDAYNSFJFLAJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6S/c1-10(2)14-16(23)18-22(28-18)20(3)6-5-11-12(8-25-19(11)24)15(20)13-7-21(22,27-13)17(14)26-9-29-4/h10,13-18,23H,5-9H2,1-4H3.
What are the key properties of 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one?
4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one has a molecular weight of 422.54 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one is sourced from PubChem (CID 91234171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).