(3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione

C24H23Cl2NO5 — CID 101248041

IUPAC(3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione
SMILESC=CC[C@@]1(c2ccccc2OC)C(=O)OCC[C@]12C(=O)N(COC)c1c(Cl)cc(Cl)cc12
InChIInChI=1S/C24H23Cl2NO5/c1-4-9-24(16-7-5-6-8-19(16)31-3)22(29)32-11-10-23(24)17-12-15(25)13-18(26)20(17)27(14-30-2)21(23)28/h4-8,12-13H,1,9-11,14H2,2-3H3/t23-,24+/m0/s1
InChIKeyAVHAIPXZRMMODI-BJKOFHAPSA-N
MW476.36 g/mol
LogP4.65
Rot. Bonds6

About (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione

(3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione (PubChem CID 101248041) has the molecular formula C24H23Cl2NO5 and a molecular weight of 476.36 g/mol. Its IUPAC name is (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione.

Molecular Properties

Compound Name(3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione
PubChem CID101248041
Molecular FormulaC24H23Cl2NO5
Molecular Weight476.36 g/mol
Exact Mass475.10
IUPAC Name(3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione
SMILESC=CC[C@@]1(c2ccccc2OC)C(=O)OCC[C@]12C(=O)N(COC)c1c(Cl)cc(Cl)cc12
InChIInChI=1S/C24H23Cl2NO5/c1-4-9-24(16-7-5-6-8-19(16)31-3)22(29)32-11-10-23(24)17-12-15(25)13-18(26)20(17)27(14-30-2)21(23)28/h4-8,12-13H,1,9-11,14H2,2-3H3/t23-,24+/m0/s1
InChIKeyAVHAIPXZRMMODI-BJKOFHAPSA-N
XLogP4.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione?
The IUPAC name of (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione (CID 101248041) is (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione.
What is the SMILES notation for (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione?
The canonical SMILES for (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione is C=CC[C@@]1(c2ccccc2OC)C(=O)OCC[C@]12C(=O)N(COC)c1c(Cl)cc(Cl)cc12.
What is the InChIKey of (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione?
The InChIKey is AVHAIPXZRMMODI-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H23Cl2NO5/c1-4-9-24(16-7-5-6-8-19(16)31-3)22(29)32-11-10-23(24)17-12-15(25)13-18(26)20(17)27(14-30-2)21(23)28/h4-8,12-13H,1,9-11,14H2,2-3H3/t23-,24+/m0/s1.
What are the key properties of (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione?
(3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione has a molecular weight of 476.36 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-5,7-dichloro-1-(methoxymethyl)-3'-(2-methoxyphenyl)-3'-prop-2-enylspiro[indole-3,4'-oxane]-2,2'-dione is sourced from PubChem (CID 101248041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).