[(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate

C20H26O6S2 — CID 102237655

IUPAC[(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate
SMILESCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@@]1(OC)CC2(SCCS2)[C@@H](C)[C@@H](C)O1
InChIInChI=1S/C20H26O6S2/c1-13-14(2)26-19(24-4,12-20(13)27-10-11-28-20)16(18(22)23-3)25-17(21)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t13-,14+,16+,19+/m0/s1
InChIKeyJJKIEIXSQURBFQ-XWESNNAXSA-N
MW426.56 g/mol
LogP3.35
Rot. Bonds5

About [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate

[(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate (PubChem CID 102237655) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate
PubChem CID102237655
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Name[(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate
SMILESCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@@]1(OC)CC2(SCCS2)[C@@H](C)[C@@H](C)O1
InChIInChI=1S/C20H26O6S2/c1-13-14(2)26-19(24-4,12-20(13)27-10-11-28-20)16(18(22)23-3)25-17(21)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t13-,14+,16+,19+/m0/s1
InChIKeyJJKIEIXSQURBFQ-XWESNNAXSA-N
XLogP3.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate?
The IUPAC name of [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate (CID 102237655) is [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate.
What is the SMILES notation for [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate?
The canonical SMILES for [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate is COC(=O)[C@@H](OC(=O)c1ccccc1)[C@@]1(OC)CC2(SCCS2)[C@@H](C)[C@@H](C)O1.
What is the InChIKey of [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate?
The InChIKey is JJKIEIXSQURBFQ-XWESNNAXSA-N. The full InChI is InChI=1S/C20H26O6S2/c1-13-14(2)26-19(24-4,12-20(13)27-10-11-28-20)16(18(22)23-3)25-17(21)15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t13-,14+,16+,19+/m0/s1.
What are the key properties of [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate?
[(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate has a molecular weight of 426.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methoxy-1-[(6S,7R,9R)-9-methoxy-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]-2-oxoethyl] benzoate is sourced from PubChem (CID 102237655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).