[(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine

C22H25NO3 — CID 14809024

IUPAC[(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine
SMILESNC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C22H25NO3/c23-14-20-16-9-10-18-21(26-22(25-18)11-5-2-6-12-22)17(16)13-19(24-20)15-7-3-1-4-8-15/h1,3-4,7-10,19-20H,2,5-6,11-14,23H2/t19-,20-/m0/s1
InChIKeyYKCSQKLYCCNSGI-PMACEKPBSA-N
MW351.45 g/mol
LogP4.43
Rot. Bonds2

About [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine

[(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine (PubChem CID 14809024) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine.

Molecular Properties

Compound Name[(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine
PubChem CID14809024
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine
SMILESNC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C22H25NO3/c23-14-20-16-9-10-18-21(26-22(25-18)11-5-2-6-12-22)17(16)13-19(24-20)15-7-3-1-4-8-15/h1,3-4,7-10,19-20H,2,5-6,11-14,23H2/t19-,20-/m0/s1
InChIKeyYKCSQKLYCCNSGI-PMACEKPBSA-N
XLogP4.43
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?
The IUPAC name of [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine (CID 14809024) is [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine.
What is the SMILES notation for [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?
The canonical SMILES for [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine is NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc1c2OC2(CCCCC2)O1.
What is the InChIKey of [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?
The InChIKey is YKCSQKLYCCNSGI-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25NO3/c23-14-20-16-9-10-18-21(26-22(25-18)11-5-2-6-12-22)17(16)13-19(24-20)15-7-3-1-4-8-15/h1,3-4,7-10,19-20H,2,5-6,11-14,23H2/t19-,20-/m0/s1.
What are the key properties of [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine?
[(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine has a molecular weight of 351.45 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8S)-8-phenylspiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methanamine is sourced from PubChem (CID 14809024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).