(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione

C21H23ClO7 — CID 144564119

IUPAC(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione
SMILESCCOC1CCC2=C(O1)[C@@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)C(C)CC2=O
InChIInChI=1S/C21H23ClO7/c1-5-27-15-7-6-11-12(23)8-10(2)21(20(11)28-15)19(24)16-13(25-3)9-14(26-4)17(22)18(16)29-21/h9-10,15H,5-8H2,1-4H3/t10?,15?,21-/m1/s1
InChIKeyYJCHRBGEDNSUQQ-HPPBBHNFSA-N
MW422.86 g/mol
LogP3.71
Rot. Bonds4

About (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione

(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione (PubChem CID 144564119) has the molecular formula C21H23ClO7 and a molecular weight of 422.86 g/mol. Its IUPAC name is (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione.

Molecular Properties

Compound Name(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione
PubChem CID144564119
Molecular FormulaC21H23ClO7
Molecular Weight422.86 g/mol
Exact Mass422.11
IUPAC Name(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione
SMILESCCOC1CCC2=C(O1)[C@@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)C(C)CC2=O
InChIInChI=1S/C21H23ClO7/c1-5-27-15-7-6-11-12(23)8-10(2)21(20(11)28-15)19(24)16-13(25-3)9-14(26-4)17(22)18(16)29-21/h9-10,15H,5-8H2,1-4H3/t10?,15?,21-/m1/s1
InChIKeyYJCHRBGEDNSUQQ-HPPBBHNFSA-N
XLogP3.71
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.86
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione?
The IUPAC name of (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione (CID 144564119) is (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione.
What is the SMILES notation for (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione?
The canonical SMILES for (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione is CCOC1CCC2=C(O1)[C@@]1(Oc3c(Cl)c(OC)cc(OC)c3C1=O)C(C)CC2=O.
What is the InChIKey of (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione?
The InChIKey is YJCHRBGEDNSUQQ-HPPBBHNFSA-N. The full InChI is InChI=1S/C21H23ClO7/c1-5-27-15-7-6-11-12(23)8-10(2)21(20(11)28-15)19(24)16-13(25-3)9-14(26-4)17(22)18(16)29-21/h9-10,15H,5-8H2,1-4H3/t10?,15?,21-/m1/s1.
What are the key properties of (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione?
(2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione has a molecular weight of 422.86 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-chloro-2'-ethoxy-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,8'-3,4,6,7-tetrahydro-2H-chromene]-3,5'-dione is sourced from PubChem (CID 144564119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).