(5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one

C21H28O4S — CID 118440046

IUPAC(5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSCC2COC(C)(C)O2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C21H28O4S/c1-12-8-15-17(13(2)21(6-7-21)20(5,23)18(15)22)16(12)11-26-10-14-9-24-19(3,4)25-14/h8,14,23H,6-7,9-11H2,1-5H3/t14?,20-/m0/s1
InChIKeyMGAZSVCCYPJTQG-LGTGAQBVSA-N
MW376.52 g/mol
LogP3.56
Rot. Bonds4

About (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one

(5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one (PubChem CID 118440046) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one.

Molecular Properties

Compound Name(5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
PubChem CID118440046
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name(5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one
SMILESCC1=C(CSCC2COC(C)(C)O2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C21H28O4S/c1-12-8-15-17(13(2)21(6-7-21)20(5,23)18(15)22)16(12)11-26-10-14-9-24-19(3,4)25-14/h8,14,23H,6-7,9-11H2,1-5H3/t14?,20-/m0/s1
InChIKeyMGAZSVCCYPJTQG-LGTGAQBVSA-N
XLogP3.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The IUPAC name of (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one (CID 118440046) is (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one.
What is the SMILES notation for (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The canonical SMILES for (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one is CC1=C(CSCC2COC(C)(C)O2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
The InChIKey is MGAZSVCCYPJTQG-LGTGAQBVSA-N. The full InChI is InChI=1S/C21H28O4S/c1-12-8-15-17(13(2)21(6-7-21)20(5,23)18(15)22)16(12)11-26-10-14-9-24-19(3,4)25-14/h8,14,23H,6-7,9-11H2,1-5H3/t14?,20-/m0/s1.
What are the key properties of (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one?
(5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one has a molecular weight of 376.52 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R)-1'-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-5'-hydroxy-2',5',7'-trimethylspiro[cyclopropane-1,6'-indene]-4'-one is sourced from PubChem (CID 118440046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).