(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol

C16H21NO4 — CID 135026658

IUPAC(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESC=C[C@@H]1O[C@H](CO)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-13-12-10-20-17(8-11-6-4-3-5-7-11)15(16(12)19)14(9-18)21-13/h2-7,12-16,18-19H,1,8-10H2/t12-,13+,14-,15+,16+/m1/s1
InChIKeyIWJOUZZSPGKVFQ-LEOABGAYSA-N
MW291.35 g/mol
LogP0.73
Rot. Bonds4

About (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol

(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 135026658) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
PubChem CID135026658
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
SMILESC=C[C@@H]1O[C@H](CO)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C16H21NO4/c1-2-13-12-10-20-17(8-11-6-4-3-5-7-11)15(16(12)19)14(9-18)21-13/h2-7,12-16,18-19H,1,8-10H2/t12-,13+,14-,15+,16+/m1/s1
InChIKeyIWJOUZZSPGKVFQ-LEOABGAYSA-N
XLogP0.73
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(1S,5R,8S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 11220022
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-phenylsulfanyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624548
(1R,5S,6S,8S,9R)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 42624549
(3S,4S,5R,6R)-1-benzyl-6-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 71681267
2-Benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 72756452
(1R,5S,6S,8S,9R)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 101907352
(1R,5S,6S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6-methoxy-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134833599
(1R,5S,8S,9S)-2-benzyl-8-(hydroxymethyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134841930
(1R,5S,8R,9S)-2-benzyl-8-ethynyl-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol
CID 134866634
(1S,5R,6S,8S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
CID 135026657
(1S)-1-[(3S,4R,5S)-2-benzyl-5-[(1E)-buta-1,3-dienyl]-4-phenylmethoxyoxazinan-3-yl]-2-phenylmethoxyethanol
CID 135026705

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol (CID 135026658) is (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is C=C[C@@H]1O[C@H](CO)[C@H]2[C@@H](O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is IWJOUZZSPGKVFQ-LEOABGAYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-13-12-10-20-17(8-11-6-4-3-5-7-11)15(16(12)19)14(9-18)21-13/h2-7,12-16,18-19H,1,8-10H2/t12-,13+,14-,15+,16+/m1/s1.
What are the key properties of (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol?
(1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 291.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8S,9S)-2-benzyl-6-ethenyl-8-(hydroxymethyl)-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 135026658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).