(1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid

C22H30O5S — CID 11640082

IUPAC(1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid
SMILESCOCO[C@H]1CCC=C2C(C)(C)[C@](OC)(C(=O)O)[C@@H](Sc3ccccc3)[C@@]21C
InChIInChI=1S/C22H30O5S/c1-20(2)16-12-9-13-17(27-14-25-4)21(16,3)18(22(20,26-5)19(23)24)28-15-10-7-6-8-11-15/h6-8,10-12,17-18H,9,13-14H2,1-5H3,(H,23,24)/t17-,18-,21-,22+/m0/s1
InChIKeyRFAICNJGVIUWDF-YHDSQAASSA-N
MW406.54 g/mol
LogP4.37
Rot. Bonds7

About (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid

(1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid (PubChem CID 11640082) has the molecular formula C22H30O5S and a molecular weight of 406.54 g/mol. Its IUPAC name is (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid
PubChem CID11640082
Molecular FormulaC22H30O5S
Molecular Weight406.54 g/mol
Exact Mass406.18
IUPAC Name(1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid
SMILESCOCO[C@H]1CCC=C2C(C)(C)[C@](OC)(C(=O)O)[C@@H](Sc3ccccc3)[C@@]21C
InChIInChI=1S/C22H30O5S/c1-20(2)16-12-9-13-17(27-14-25-4)21(16,3)18(22(20,26-5)19(23)24)28-15-10-7-6-8-11-15/h6-8,10-12,17-18H,9,13-14H2,1-5H3,(H,23,24)/t17-,18-,21-,22+/m0/s1
InChIKeyRFAICNJGVIUWDF-YHDSQAASSA-N
XLogP4.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
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2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
(1R,2R,5S)-2-methoxy-2-methyl-5-phenylsulfanylcyclohexan-1-ol
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1-[(1R,5R,7S)-6-hydroxy-2-methoxy-5,6-dimethyl-7-phenylsulfanylspiro[bicyclo[3.2.1]oct-2-ene-8,1'-cyclopropane]-1-yl]ethanone
CID 10522410
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(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one
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methyl (5S)-5-phenylcyclopentene-1-carboxylate
CID 11401436
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid?
The IUPAC name of (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid (CID 11640082) is (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid?
The canonical SMILES for (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid is COCO[C@H]1CCC=C2C(C)(C)[C@](OC)(C(=O)O)[C@@H](Sc3ccccc3)[C@@]21C.
What is the InChIKey of (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid?
The InChIKey is RFAICNJGVIUWDF-YHDSQAASSA-N. The full InChI is InChI=1S/C22H30O5S/c1-20(2)16-12-9-13-17(27-14-25-4)21(16,3)18(22(20,26-5)19(23)24)28-15-10-7-6-8-11-15/h6-8,10-12,17-18H,9,13-14H2,1-5H3,(H,23,24)/t17-,18-,21-,22+/m0/s1.
What are the key properties of (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid?
(1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid has a molecular weight of 406.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,7aS)-2-methoxy-7-(methoxymethoxy)-3,3,7a-trimethyl-1-phenylsulfanyl-1,5,6,7-tetrahydroindene-2-carboxylic acid is sourced from PubChem (CID 11640082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).