[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone

C25H29NO5 — CID 110144140

IUPAC[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)N2CCC3(CC2)Oc2c(O)cccc2[C@H]2OCCC[C@@H]23)c1
InChIInChI=1S/C25H29NO5/c1-29-16-17-5-2-6-18(15-17)24(28)26-12-10-25(11-13-26)20-8-4-14-30-22(20)19-7-3-9-21(27)23(19)31-25/h2-3,5-7,9,15,20,22,27H,4,8,10-14,16H2,1H3/t20-,22+/m0/s1
InChIKeyDWUYPPDFTDNNLZ-RBBKRZOGSA-N
MW423.51 g/mol
LogP4.07
Rot. Bonds3

About [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone

[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone (PubChem CID 110144140) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone
PubChem CID110144140
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)N2CCC3(CC2)Oc2c(O)cccc2[C@H]2OCCC[C@@H]23)c1
InChIInChI=1S/C25H29NO5/c1-29-16-17-5-2-6-18(15-17)24(28)26-12-10-25(11-13-26)20-8-4-14-30-22(20)19-7-3-9-21(27)23(19)31-25/h2-3,5-7,9,15,20,22,27H,4,8,10-14,16H2,1H3/t20-,22+/m0/s1
InChIKeyDWUYPPDFTDNNLZ-RBBKRZOGSA-N
XLogP4.07
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone with MolForge

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Related Compounds

1-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-aminoethanone
CID 110143933
(4aS,10bS)-7-hydroxy-N,N-dimethylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-sulfonamide
CID 110144024
[(4aS,10bS)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(3-methoxyphenyl)methanone
CID 110144101
[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 110144033
N-[2-[(4aS,10bS)-7-methoxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-oxoethyl]methanesulfonamide
CID 110144108
(4aS,10bS)-1'-(1,3-thiazol-5-ylmethyl)spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
CID 110143989
azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029936
(4aS,10bS)-1'-[(4-methyl-1,3-thiazol-5-yl)methyl]spiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-7-ol
CID 110144046
(4aS,10bS)-7-methoxy-1'-morpholin-4-ylsulfonylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
CID 110144148
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
[(3R)-3-aminopyrrolidin-1-yl]-[3-(methoxymethyl)phenyl]methanone;hydrochloride
CID 119413252
[3-(methoxymethyl)phenyl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 125171560

Frequently Asked Questions

What is the IUPAC name of [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone?
The IUPAC name of [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone (CID 110144140) is [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone is COCc1cccc(C(=O)N2CCC3(CC2)Oc2c(O)cccc2[C@H]2OCCC[C@@H]23)c1.
What is the InChIKey of [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone?
The InChIKey is DWUYPPDFTDNNLZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H29NO5/c1-29-16-17-5-2-6-18(15-17)24(28)26-12-10-25(11-13-26)20-8-4-14-30-22(20)19-7-3-9-21(27)23(19)31-25/h2-3,5-7,9,15,20,22,27H,4,8,10-14,16H2,1H3/t20-,22+/m0/s1.
What are the key properties of [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone?
[(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone has a molecular weight of 423.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,10bS)-7-hydroxyspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-[3-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 110144140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).