(5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane

C21H28INO3 — CID 101185661

IUPAC(5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane
SMILESI/C=C\C1C2CCCC13CCC[C@@H](COCOCc1ccccc1)N3O2
InChIInChI=1S/C21H28INO3/c22-13-10-19-20-9-5-12-21(19)11-4-8-18(23(21)26-20)15-25-16-24-14-17-6-2-1-3-7-17/h1-3,6-7,10,13,18-20H,4-5,8-9,11-12,14-16H2/b13-10-/t18-,19?,20?,21?/m0/s1
InChIKeyOUKIADSCNMCCKU-MCNGUYBISA-N
MW469.36 g/mol
LogP4.83
Rot. Bonds7

About (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane

(5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane (PubChem CID 101185661) has the molecular formula C21H28INO3 and a molecular weight of 469.36 g/mol. Its IUPAC name is (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane.

Molecular Properties

Compound Name(5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane
PubChem CID101185661
Molecular FormulaC21H28INO3
Molecular Weight469.36 g/mol
Exact Mass469.11
IUPAC Name(5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane
SMILESI/C=C\C1C2CCCC13CCC[C@@H](COCOCc1ccccc1)N3O2
InChIInChI=1S/C21H28INO3/c22-13-10-19-20-9-5-12-21(19)11-4-8-18(23(21)26-20)15-25-16-24-14-17-6-2-1-3-7-17/h1-3,6-7,10,13,18-20H,4-5,8-9,11-12,14-16H2/b13-10-/t18-,19?,20?,21?/m0/s1
InChIKeyOUKIADSCNMCCKU-MCNGUYBISA-N
XLogP4.83
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[(Z)-4-[(5S)-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]but-3-en-1-ynyl]silane
CID 101185662
trimethyl-[2-[(1R,5S,8S,12S)-5-(phenylmethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecan-12-yl]ethynyl]silane
CID 71483629
(2R)-2-(phenylmethoxymethoxymethyl)oxirane
CID 129387534
(3S)-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline-5-carbonitrile
CID 134853930
benzyl (2R)-2-(methoxymethoxymethyl)piperidine-1-carboxylate
CID 129394028
(2R)-2-(phenylmethoxymethyl)-1-tritylaziridine
CID 71714058
(2S)-2-(phenylmethoxymethyl)-1-prop-2-enylpyrrolidine
CID 11817116
1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]propan-1-one
CID 10022740
(2R,5R)-1-benzyl-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 10501247
(3R,5S,7aS,11aR)-5-hexyl-3-(phenylmethoxymethyl)-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinoline
CID 10572055
2,6-bis[[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 10941465
(3S,7aS,11aS)-3-(phenylmethoxymethyl)-1,2,3,6,7,7a,8,9,10,11-decahydropyrrolo[2,1-j]quinolin-4-ium
CID 135015291

Frequently Asked Questions

What is the IUPAC name of (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane?
The IUPAC name of (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane (CID 101185661) is (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane.
What is the SMILES notation for (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane?
The canonical SMILES for (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane is I/C=C\C1C2CCCC13CCC[C@@H](COCOCc1ccccc1)N3O2.
What is the InChIKey of (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane?
The InChIKey is OUKIADSCNMCCKU-MCNGUYBISA-N. The full InChI is InChI=1S/C21H28INO3/c22-13-10-19-20-9-5-12-21(19)11-4-8-18(23(21)26-20)15-25-16-24-14-17-6-2-1-3-7-17/h1-3,6-7,10,13,18-20H,4-5,8-9,11-12,14-16H2/b13-10-/t18-,19?,20?,21?/m0/s1.
What are the key properties of (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane?
(5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane has a molecular weight of 469.36 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-12-[(Z)-2-iodoethenyl]-5-(phenylmethoxymethoxymethyl)-7-oxa-6-azatricyclo[6.3.1.01,6]dodecane is sourced from PubChem (CID 101185661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).