(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione

C17H19ClO5 — CID 14565584

IUPAC(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)[C@H](C)CC(=O)C[C@@H]1C
InChIInChI=1S/C17H19ClO5/c1-8-5-10(19)6-9(2)17(8)16(20)13-11(21-3)7-12(22-4)14(18)15(13)23-17/h7-9H,5-6H2,1-4H3/t8-,9+,17?
InChIKeySEJIULWQYHLORG-LKQKLGIQSA-N
MW338.79 g/mol
LogP3.31
Rot. Bonds2

About (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione

(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione (PubChem CID 14565584) has the molecular formula C17H19ClO5 and a molecular weight of 338.79 g/mol. Its IUPAC name is (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione.

Molecular Properties

Compound Name(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
PubChem CID14565584
Molecular FormulaC17H19ClO5
Molecular Weight338.79 g/mol
Exact Mass338.09
IUPAC Name(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)[C@H](C)CC(=O)C[C@@H]1C
InChIInChI=1S/C17H19ClO5/c1-8-5-10(19)6-9(2)17(8)16(20)13-11(21-3)7-12(22-4)14(18)15(13)23-17/h7-9H,5-6H2,1-4H3/t8-,9+,17?
InChIKeySEJIULWQYHLORG-LKQKLGIQSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The IUPAC name of (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione (CID 14565584) is (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione.
What is the SMILES notation for (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The canonical SMILES for (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C2=O)[C@H](C)CC(=O)C[C@@H]1C.
What is the InChIKey of (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
The InChIKey is SEJIULWQYHLORG-LKQKLGIQSA-N. The full InChI is InChI=1S/C17H19ClO5/c1-8-5-10(19)6-9(2)17(8)16(20)13-11(21-3)7-12(22-4)14(18)15(13)23-17/h7-9H,5-6H2,1-4H3/t8-,9+,17?.
What are the key properties of (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione?
(3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione has a molecular weight of 338.79 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5'S)-7-chloro-4,6-dimethoxy-3',5'-dimethylspiro[1-benzofuran-2,4'-cyclohexane]-1',3-dione is sourced from PubChem (CID 14565584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).