[(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate

C18H22O5S2 — CID 11984153

IUPAC[(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)C2=C1SCCS2
InChIInChI=1S/C18H22O5S2/c1-12(19)21-11-14-15(22-10-13-6-4-3-5-7-13)16-17(18(20-2)23-14)25-9-8-24-16/h3-7,14-15,18H,8-11H2,1-2H3/t14-,15+,18-/m1/s1
InChIKeyQKGBBVDUCXAZHN-RVKKMQEKSA-N
MW382.50 g/mol
LogP3.20
Rot. Bonds6

About [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate

[(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate (PubChem CID 11984153) has the molecular formula C18H22O5S2 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate
PubChem CID11984153
Molecular FormulaC18H22O5S2
Molecular Weight382.50 g/mol
Exact Mass382.09
IUPAC Name[(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)C2=C1SCCS2
InChIInChI=1S/C18H22O5S2/c1-12(19)21-11-14-15(22-10-13-6-4-3-5-7-13)16-17(18(20-2)23-14)25-9-8-24-16/h3-7,14-15,18H,8-11H2,1-2H3/t14-,15+,18-/m1/s1
InChIKeyQKGBBVDUCXAZHN-RVKKMQEKSA-N
XLogP3.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate?
The IUPAC name of [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate (CID 11984153) is [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate.
What is the SMILES notation for [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate?
The canonical SMILES for [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@H](OCc2ccccc2)C2=C1SCCS2.
What is the InChIKey of [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate?
The InChIKey is QKGBBVDUCXAZHN-RVKKMQEKSA-N. The full InChI is InChI=1S/C18H22O5S2/c1-12(19)21-11-14-15(22-10-13-6-4-3-5-7-13)16-17(18(20-2)23-14)25-9-8-24-16/h3-7,14-15,18H,8-11H2,1-2H3/t14-,15+,18-/m1/s1.
What are the key properties of [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate?
[(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate has a molecular weight of 382.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,7R,8S)-5-methoxy-8-phenylmethoxy-3,5,7,8-tetrahydro-2H-[1,4]dithiino[2,3-c]pyran-7-yl]methyl acetate is sourced from PubChem (CID 11984153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).