3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]

C19H25NO3 — CID 15745050

IUPAC3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]
SMILESc1ccc(N2C3CCCCC3OC23OC2CCCCC2O3)cc1
InChIInChI=1S/C19H25NO3/c1-2-8-14(9-3-1)20-15-10-4-5-11-16(15)21-19(20)22-17-12-6-7-13-18(17)23-19/h1-3,8-9,15-18H,4-7,10-13H2
InChIKeyNZPQVGISPPAIBV-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.80
Rot. Bonds1

About 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]

3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole] (PubChem CID 15745050) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole].

Molecular Properties

Compound Name3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]
PubChem CID15745050
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]
SMILESc1ccc(N2C3CCCCC3OC23OC2CCCCC2O3)cc1
InChIInChI=1S/C19H25NO3/c1-2-8-14(9-3-1)20-15-10-4-5-11-16(15)21-19(20)22-17-12-6-7-13-18(17)23-19/h1-3,8-9,15-18H,4-7,10-13H2
InChIKeyNZPQVGISPPAIBV-UHFFFAOYSA-N
XLogP3.80
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]?
The IUPAC name of 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole] (CID 15745050) is 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole].
What is the SMILES notation for 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]?
The canonical SMILES for 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole] is c1ccc(N2C3CCCCC3OC23OC2CCCCC2O3)cc1.
What is the InChIKey of 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]?
The InChIKey is NZPQVGISPPAIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-2-8-14(9-3-1)20-15-10-4-5-11-16(15)21-19(20)22-17-12-6-7-13-18(17)23-19/h1-3,8-9,15-18H,4-7,10-13H2.
What are the key properties of 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole]?
3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole] has a molecular weight of 315.41 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-phenylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole] is sourced from PubChem (CID 15745050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).