(3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one

C16H19NO3 — CID 134834730

IUPAC(3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one
SMILESO=C1C[C@]2(c3ccccc3)CC3(CC[C@@H]2N1)OCCO3
InChIInChI=1S/C16H19NO3/c18-14-10-15(12-4-2-1-3-5-12)11-16(19-8-9-20-16)7-6-13(15)17-14/h1-5,13H,6-11H2,(H,17,18)/t13-,15+/m0/s1
InChIKeyHGZMYCKMOLLNBS-DZGCQCFKSA-N
MW273.33 g/mol
LogP1.74
Rot. Bonds1

About (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one

(3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one (PubChem CID 134834730) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one
PubChem CID134834730
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one
SMILESO=C1C[C@]2(c3ccccc3)CC3(CC[C@@H]2N1)OCCO3
InChIInChI=1S/C16H19NO3/c18-14-10-15(12-4-2-1-3-5-12)11-16(19-8-9-20-16)7-6-13(15)17-14/h1-5,13H,6-11H2,(H,17,18)/t13-,15+/m0/s1
InChIKeyHGZMYCKMOLLNBS-DZGCQCFKSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one?
The IUPAC name of (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one (CID 134834730) is (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one.
What is the SMILES notation for (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one?
The canonical SMILES for (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one is O=C1C[C@]2(c3ccccc3)CC3(CC[C@@H]2N1)OCCO3.
What is the InChIKey of (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one?
The InChIKey is HGZMYCKMOLLNBS-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H19NO3/c18-14-10-15(12-4-2-1-3-5-12)11-16(19-8-9-20-16)7-6-13(15)17-14/h1-5,13H,6-11H2,(H,17,18)/t13-,15+/m0/s1.
What are the key properties of (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one?
(3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one has a molecular weight of 273.33 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-phenylspiro[1,3,4,6,7,7a-hexahydroindole-5,2'-1,3-dioxolane]-2-one is sourced from PubChem (CID 134834730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).