[(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol

C20H29NO4 — CID 71661666

IUPAC[(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol
SMILESCOc1ccc([C@@H](C)N2CC/C=C\[C@H]3OC(C)(C)O[C@H]3[C@@H]2CO)cc1
InChIInChI=1S/C20H29NO4/c1-14(15-8-10-16(23-4)11-9-15)21-12-6-5-7-18-19(17(21)13-22)25-20(2,3)24-18/h5,7-11,14,17-19,22H,6,12-13H2,1-4H3/b7-5-/t14-,17+,18-,19+/m1/s1
InChIKeyBREMWPAVHHOKCB-UWOCEFEQSA-N
MW347.46 g/mol
LogP2.90
Rot. Bonds4

About [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol

[(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol (PubChem CID 71661666) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol
PubChem CID71661666
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol
SMILESCOc1ccc([C@@H](C)N2CC/C=C\[C@H]3OC(C)(C)O[C@H]3[C@@H]2CO)cc1
InChIInChI=1S/C20H29NO4/c1-14(15-8-10-16(23-4)11-9-15)21-12-6-5-7-18-19(17(21)13-22)25-20(2,3)24-18/h5,7-11,14,17-19,22H,6,12-13H2,1-4H3/b7-5-/t14-,17+,18-,19+/m1/s1
InChIKeyBREMWPAVHHOKCB-UWOCEFEQSA-N
XLogP2.90
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol with MolForge

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Related Compounds

[(3aS,4S,8Z,9aS)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol
CID 71661844
1-[1-(4-methoxyphenyl)ethyl]-2,5,5-trimethylpiperazine
CID 66242439
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]methanamine
CID 113284170
4-(hydroxymethyl)-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 163594189
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
CID 90084774
CID 90084774
4-(2-hydroxyethyl)-1-[1-(4-methoxyphenyl)ethyl]-1,3-diazinan-2-one
CID 143803089
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
2,5-diethyl-1-[1-(4-methoxyphenyl)ethyl]piperazine
CID 64977794
1-[1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316199
(3aS,6S)-4-(hydroxymethyl)-6-(4-methoxyphenoxy)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 121233814

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol?
The IUPAC name of [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol (CID 71661666) is [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol.
What is the SMILES notation for [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol?
The canonical SMILES for [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol is COc1ccc([C@@H](C)N2CC/C=C\[C@H]3OC(C)(C)O[C@H]3[C@@H]2CO)cc1.
What is the InChIKey of [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol?
The InChIKey is BREMWPAVHHOKCB-UWOCEFEQSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14(15-8-10-16(23-4)11-9-15)21-12-6-5-7-18-19(17(21)13-22)25-20(2,3)24-18/h5,7-11,14,17-19,22H,6,12-13H2,1-4H3/b7-5-/t14-,17+,18-,19+/m1/s1.
What are the key properties of [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol?
[(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol has a molecular weight of 347.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,8Z,9aR)-5-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-dimethyl-4,6,7,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]azocin-4-yl]methanol is sourced from PubChem (CID 71661666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).