methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate

C18H22O6S — CID 118440106

IUPACmethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21
InChIInChI=1S/C18H22O6S/c1-10-7-12-15(13(10)8-25(22,23)9-14(19)24-4)11(2)18(5-6-18)17(3,21)16(12)20/h7,21H,5-6,8-9H2,1-4H3/t17-/m0/s1
InChIKeyFXVHZDJFDNHCSG-KRWDZBQOSA-N
MW366.44 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate

methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate (PubChem CID 118440106) has the molecular formula C18H22O6S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate
PubChem CID118440106
Molecular FormulaC18H22O6S
Molecular Weight366.44 g/mol
Exact Mass366.11
IUPAC Namemethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21
InChIInChI=1S/C18H22O6S/c1-10-7-12-15(13(10)8-25(22,23)9-14(19)24-4)11(2)18(5-6-18)17(3,21)16(12)20/h7,21H,5-6,8-9H2,1-4H3/t17-/m0/s1
InChIKeyFXVHZDJFDNHCSG-KRWDZBQOSA-N
XLogP1.26
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate?
The IUPAC name of methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate (CID 118440106) is methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate is COC(=O)CS(=O)(=O)CC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21.
What is the InChIKey of methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate?
The InChIKey is FXVHZDJFDNHCSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22O6S/c1-10-7-12-15(13(10)8-25(22,23)9-14(19)24-4)11(2)18(5-6-18)17(3,21)16(12)20/h7,21H,5-6,8-9H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate?
methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate has a molecular weight of 366.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetate is sourced from PubChem (CID 118440106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).