(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol

C24H29NO6 — CID 92571800

IUPAC(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
SMILESOc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc4c(c3)OCCCO4)CC1)O2
InChIInChI=1S/C24H29NO6/c26-17-3-5-21-18(13-17)19(27)14-24(31-21)6-8-25(9-7-24)15-20(28)16-2-4-22-23(12-16)30-11-1-10-29-22/h2-5,12-13,19-20,26-28H,1,6-11,14-15H2/t19-,20-/m1/s1
InChIKeyMEZAQIZJHKMUSI-WOJBJXKFSA-N
MW427.50 g/mol
LogP2.94
Rot. Bonds3

About (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol

(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol (PubChem CID 92571800) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol.

Molecular Properties

Compound Name(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
PubChem CID92571800
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
SMILESOc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc4c(c3)OCCCO4)CC1)O2
InChIInChI=1S/C24H29NO6/c26-17-3-5-21-18(13-17)19(27)14-24(31-21)6-8-25(9-7-24)15-20(28)16-2-4-22-23(12-16)30-11-1-10-29-22/h2-5,12-13,19-20,26-28H,1,6-11,14-15H2/t19-,20-/m1/s1
InChIKeyMEZAQIZJHKMUSI-WOJBJXKFSA-N
XLogP2.94
TPSA91.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol with MolForge

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Related Compounds

(4S)-1'-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 92571797
(4R)-1'-[(2R)-2-(2,3-dihydro-1H-inden-5-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 51503826
1'-[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966092
(4S)-1'-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 51502184
1'-(2-hydroxy-2-phenylethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol
CID 46966057
6-chloro-1'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-7-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 46955204
(4S)-1'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-6-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503372
(4R)-1'-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
CID 92576670
(4R)-6-fluoro-1'-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503486
(4S)-1'-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]-6-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51502094
(4R)-1'-[(2S)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503836
(4S)-1'-[(2R)-2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-ol
CID 51503838

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The IUPAC name of (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol (CID 92571800) is (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol.
What is the SMILES notation for (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The canonical SMILES for (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol is Oc1ccc2c(c1)[C@H](O)CC1(CCN(C[C@@H](O)c3ccc4c(c3)OCCCO4)CC1)O2.
What is the InChIKey of (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
The InChIKey is MEZAQIZJHKMUSI-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H29NO6/c26-17-3-5-21-18(13-17)19(27)14-24(31-21)6-8-25(9-7-24)15-20(28)16-2-4-22-23(12-16)30-11-1-10-29-22/h2-5,12-13,19-20,26-28H,1,6-11,14-15H2/t19-,20-/m1/s1.
What are the key properties of (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol?
(4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol has a molecular weight of 427.50 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1'-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4,6-diol is sourced from PubChem (CID 92571800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).