(3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one

C25H27NO7 — CID 134957162

IUPAC(3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one
SMILESCON1C(=O)[C@](CCOCc2ccccc2)([C@H]2CC3(CC(=O)O2)OCCO3)c2ccccc21
InChIInChI=1S/C25H27NO7/c1-29-26-20-10-6-5-9-19(20)25(23(26)28,11-12-30-17-18-7-3-2-4-8-18)21-15-24(16-22(27)33-21)31-13-14-32-24/h2-10,21H,11-17H2,1H3/t21-,25+/m1/s1
InChIKeyKAGXOOGCZXUEGS-BWKNWUBXSA-N
MW453.49 g/mol
LogP2.89
Rot. Bonds7

About (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one

(3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one (PubChem CID 134957162) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one
PubChem CID134957162
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Name(3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one
SMILESCON1C(=O)[C@](CCOCc2ccccc2)([C@H]2CC3(CC(=O)O2)OCCO3)c2ccccc21
InChIInChI=1S/C25H27NO7/c1-29-26-20-10-6-5-9-19(20)25(23(26)28,11-12-30-17-18-7-3-2-4-8-18)21-15-24(16-22(27)33-21)31-13-14-32-24/h2-10,21H,11-17H2,1H3/t21-,25+/m1/s1
InChIKeyKAGXOOGCZXUEGS-BWKNWUBXSA-N
XLogP2.89
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one?
The IUPAC name of (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one (CID 134957162) is (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one.
What is the SMILES notation for (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one?
The canonical SMILES for (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one is CON1C(=O)[C@](CCOCc2ccccc2)([C@H]2CC3(CC(=O)O2)OCCO3)c2ccccc21.
What is the InChIKey of (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one?
The InChIKey is KAGXOOGCZXUEGS-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H27NO7/c1-29-26-20-10-6-5-9-19(20)25(23(26)28,11-12-30-17-18-7-3-2-4-8-18)21-15-24(16-22(27)33-21)31-13-14-32-24/h2-10,21H,11-17H2,1H3/t21-,25+/m1/s1.
What are the key properties of (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one?
(3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one has a molecular weight of 453.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-methoxy-3-[(9R)-7-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]-3-(2-phenylmethoxyethyl)indol-2-one is sourced from PubChem (CID 134957162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).