[(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol

C17H23NO4 — CID 171058124

IUPAC[(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2O[C@H](CO)[C@H](N3CCc4ccccc4C3)[C@H]2O1
InChIInChI=1S/C17H23NO4/c1-17(2)21-15-14(13(10-19)20-16(15)22-17)18-8-7-11-5-3-4-6-12(11)9-18/h3-6,13-16,19H,7-10H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyVVQWEDPSSFAJNT-QKPAOTATSA-N
MW305.37 g/mol
LogP1.28
Rot. Bonds2

About [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol

[(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol (PubChem CID 171058124) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
PubChem CID171058124
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2O[C@H](CO)[C@H](N3CCc4ccccc4C3)[C@H]2O1
InChIInChI=1S/C17H23NO4/c1-17(2)21-15-14(13(10-19)20-16(15)22-17)18-8-7-11-5-3-4-6-12(11)9-18/h3-6,13-16,19H,7-10H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyVVQWEDPSSFAJNT-QKPAOTATSA-N
XLogP1.28
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The IUPAC name of [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol (CID 171058124) is [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The canonical SMILES for [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol is CC1(C)O[C@H]2O[C@H](CO)[C@H](N3CCc4ccccc4C3)[C@H]2O1.
What is the InChIKey of [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
The InChIKey is VVQWEDPSSFAJNT-QKPAOTATSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2)21-15-14(13(10-19)20-16(15)22-17)18-8-7-11-5-3-4-6-12(11)9-18/h3-6,13-16,19H,7-10H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol?
[(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol has a molecular weight of 305.37 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,6aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol is sourced from PubChem (CID 171058124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).