(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol

C22H25NO5 — CID 11653852

IUPAC(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
SMILESC=CCOc1c(C)c2c(c3c1C(O)CN[C@H]3COCc1ccccc1)OCO2
InChIInChI=1S/C22H25NO5/c1-3-9-26-20-14(2)21-22(28-13-27-21)18-16(23-10-17(24)19(18)20)12-25-11-15-7-5-4-6-8-15/h3-8,16-17,23-24H,1,9-13H2,2H3/t16-,17?/m0/s1
InChIKeyLRLALNZBMFFPDK-BHWOMJMDSA-N
MW383.44 g/mol
LogP3.18
Rot. Bonds7

About (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol

(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol (PubChem CID 11653852) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol.

Molecular Properties

Compound Name(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
PubChem CID11653852
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
SMILESC=CCOc1c(C)c2c(c3c1C(O)CN[C@H]3COCc1ccccc1)OCO2
InChIInChI=1S/C22H25NO5/c1-3-9-26-20-14(2)21-22(28-13-27-21)18-16(23-10-17(24)19(18)20)12-25-11-15-7-5-4-6-8-15/h3-8,16-17,23-24H,1,9-13H2,2H3/t16-,17?/m0/s1
InChIKeyLRLALNZBMFFPDK-BHWOMJMDSA-N
XLogP3.18
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
CID 11348861
ethane;(1R)-4-ethyl-7,8-dimethoxy-6-methyl-1-(phenylmethoxymethyl)-5-prop-2-enoxy-1,2,3,4-tetrahydroisoquinoline
CID 143288080
20-methoxy-6,19-dimethyl-5-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,23-diazahexacyclo[14.6.2.02,14.04,12.07,11.017,22]tetracosa-4,6,11,17(22),18,20-hexaen-21-ol
CID 155217553
(2R)-2-(phenylmethoxymethyl)aziridine
CID 101263543
[(1S,2S)-2-ethenylcyclopropyl]methoxymethylbenzene
CID 15816056
(3S,4S,6R)-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-ol
CID 91341625
(4R,5R)-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-ol
CID 159970118
(2R,4R,5R)-5-ethyl-2-(phenylmethoxymethyl)oxan-4-ol
CID 24764148
(1R,13R,16S)-5-hydroxy-21-methoxy-6,20,24-trimethyl-22-phenylmethoxy-13-(phenylmethoxymethyl)-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-2,4(12),5,7(11),18(23),19,21-heptaen-15-one
CID 11679056
(2S,3R,4S,5S,6R)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-prop-2-enoxyoxan-4-ol
CID 100923922
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
7-[(1R)-1-azido-2-phenylmethoxyethyl]-5-methoxy-4-methyl-1,3-benzodioxole;6-bromo-2,4-dimethoxy-3-methylphenol;7-bromo-5-methoxy-4-methyl-1,3-benzodioxole;2,2-diethoxy-N-[(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethyl]ethanamine;2,4-dimethoxy-3-methylbenzaldehyde;(1S)-1-(6-methoxy-7-methyl-1,3-benzodioxol-4-yl)ethane-1,2-diol;5-methoxy-4-methyl-7-[(2S)-oxiran-2-yl]-1,3-benzodioxole;(9R)-5-methoxy-4-methyl-9-(phenylmethoxymethyl)-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol;phenylmethanol
CID 159696613

Frequently Asked Questions

What is the IUPAC name of (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol?
The IUPAC name of (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol (CID 11653852) is (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol.
What is the SMILES notation for (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol?
The canonical SMILES for (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol is C=CCOc1c(C)c2c(c3c1C(O)CN[C@H]3COCc1ccccc1)OCO2.
What is the InChIKey of (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol?
The InChIKey is LRLALNZBMFFPDK-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H25NO5/c1-3-9-26-20-14(2)21-22(28-13-27-21)18-16(23-10-17(24)19(18)20)12-25-11-15-7-5-4-6-8-15/h3-8,16-17,23-24H,1,9-13H2,2H3/t16-,17?/m0/s1.
What are the key properties of (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol?
(9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol has a molecular weight of 383.44 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4-methyl-9-(phenylmethoxymethyl)-5-prop-2-enoxy-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol is sourced from PubChem (CID 11653852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).