1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone

C15H29NO5 — CID 155998358

IUPAC1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C15H29NO5/c1-20-12-15(19)16-8-5-3-2-4-6-10-21-11-14(18)13(17)7-9-16/h13-14,17-18H,2-12H2,1H3/t13-,14+/m0/s1
InChIKeySZGMVDBEUDSPMZ-UONOGXRCSA-N
MW303.40 g/mol
LogP0.55
Rot. Bonds2

About 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone

1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone (PubChem CID 155998358) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone
PubChem CID155998358
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Name1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1
InChIInChI=1S/C15H29NO5/c1-20-12-15(19)16-8-5-3-2-4-6-10-21-11-14(18)13(17)7-9-16/h13-14,17-18H,2-12H2,1H3/t13-,14+/m0/s1
InChIKeySZGMVDBEUDSPMZ-UONOGXRCSA-N
XLogP0.55
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-pyridin-4-ylmethanone
CID 155998363
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155998395
2-methoxy-1-[4-(oxepan-4-ylamino)piperidin-1-yl]ethanone
CID 65082207
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(1-methylpyrazol-4-yl)methanone
CID 155998371
[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-(3-methylimidazol-4-yl)methanone
CID 155998373
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60637500
(10R,11S)-10,11-dihydroxy-14-(2-methoxyacetyl)-3-(pyridin-4-ylmethyl)-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
CID 110071325
2-methoxy-1-[4-(propan-2-ylamino)piperidin-1-yl]ethanone
CID 43747632
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 95218372
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone (CID 155998358) is 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone is COCC(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone?
The InChIKey is SZGMVDBEUDSPMZ-UONOGXRCSA-N. The full InChI is InChI=1S/C15H29NO5/c1-20-12-15(19)16-8-5-3-2-4-6-10-21-11-14(18)13(17)7-9-16/h13-14,17-18H,2-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone?
1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone has a molecular weight of 303.40 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxy-1-oxa-7-azacyclotetradec-7-yl]-2-methoxyethanone is sourced from PubChem (CID 155998358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).