(7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione

C17H20O7S — CID 102331497

IUPAC(7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione
SMILESCO[C@@H]1OC[C@@H](Sc2ccccc2)C2(C(=O)OC(C)(C)OC2=O)[C@H]1O
InChIInChI=1S/C17H20O7S/c1-16(2)23-14(19)17(15(20)24-16)11(9-22-13(21-3)12(17)18)25-10-7-5-4-6-8-10/h4-8,11-13,18H,9H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyZOTGQFWTJRHIOZ-FRRDWIJNSA-N
MW368.41 g/mol
LogP1.33
Rot. Bonds3

About (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione

(7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione (PubChem CID 102331497) has the molecular formula C17H20O7S and a molecular weight of 368.41 g/mol. Its IUPAC name is (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione.

Molecular Properties

Compound Name(7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione
PubChem CID102331497
Molecular FormulaC17H20O7S
Molecular Weight368.41 g/mol
Exact Mass368.09
IUPAC Name(7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione
SMILESCO[C@@H]1OC[C@@H](Sc2ccccc2)C2(C(=O)OC(C)(C)OC2=O)[C@H]1O
InChIInChI=1S/C17H20O7S/c1-16(2)23-14(19)17(15(20)24-16)11(9-22-13(21-3)12(17)18)25-10-7-5-4-6-8-10/h4-8,11-13,18H,9H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyZOTGQFWTJRHIOZ-FRRDWIJNSA-N
XLogP1.33
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione with MolForge

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Related Compounds

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CID 19075911
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pivaloyl(-2)4,6-deoxy-Hex3Me(?1-4)6-deoxy-Hex3Me-SPh
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[(3S,5R,6R)-5-acetyloxy-3,4-dimethyl-6-phenylsulfanyloxan-2-yl]methyl acetate;(2S,3R,5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 159704134
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CID 160853266
[(2S)-2-[(4S,4aS,8aR)-2,2,4a,6,6-pentamethyl-8,8a-dihydro-4H-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]-2-hydroxy-1-phenylsulfanylethyl] acetate
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Frequently Asked Questions

What is the IUPAC name of (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione?
The IUPAC name of (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione (CID 102331497) is (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione.
What is the SMILES notation for (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione?
The canonical SMILES for (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione is CO[C@@H]1OC[C@@H](Sc2ccccc2)C2(C(=O)OC(C)(C)OC2=O)[C@H]1O.
What is the InChIKey of (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione?
The InChIKey is ZOTGQFWTJRHIOZ-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H20O7S/c1-16(2)23-14(19)17(15(20)24-16)11(9-22-13(21-3)12(17)18)25-10-7-5-4-6-8-10/h4-8,11-13,18H,9H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione?
(7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione has a molecular weight of 368.41 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R,11R)-11-hydroxy-10-methoxy-3,3-dimethyl-7-phenylsulfanyl-2,4,9-trioxaspiro[5.5]undecane-1,5-dione is sourced from PubChem (CID 102331497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).