(2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione

C17H15ClO6 — CID 3082005

IUPAC(2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
SMILESCOC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1
InChIKeyISLYVROQSJYFAZ-KRWDZBQOSA-N
MW350.75 g/mol
LogP2.73
Rot. Bonds3

About (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione

(2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione (PubChem CID 3082005) has the molecular formula C17H15ClO6 and a molecular weight of 350.75 g/mol. Its IUPAC name is (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione.

Molecular Properties

Compound Name(2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
PubChem CID3082005
Molecular FormulaC17H15ClO6
Molecular Weight350.75 g/mol
Exact Mass350.06
IUPAC Name(2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
SMILESCOC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
InChIInChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1
InChIKeyISLYVROQSJYFAZ-KRWDZBQOSA-N
XLogP2.73
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione?
The IUPAC name of (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione (CID 3082005) is (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione.
What is the SMILES notation for (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione?
The canonical SMILES for (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione is COC1=CC(=O)C=C(C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O.
What is the InChIKey of (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione?
The InChIKey is ISLYVROQSJYFAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h5-7H,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione?
(2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione has a molecular weight of 350.75 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione is sourced from PubChem (CID 3082005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).