1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone

C20H31NO6 — CID 155998346

IUPAC1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)[C@@H](OC)C1
InChIInChI=1S/C20H31NO6/c1-3-26-14-19(23)21-11-7-6-9-15-8-4-5-10-17(15)27-13-16(22)20(24)18(12-21)25-2/h4-5,8,10,16,18,20,22,24H,3,6-7,9,11-14H2,1-2H3/t16-,18+,20-/m1/s1
InChIKeyLPTPJTCMHGOXIV-IMFGXOCKSA-N
MW381.47 g/mol
LogP1.00
Rot. Bonds4

About 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone

1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone (PubChem CID 155998346) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone
PubChem CID155998346
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)[C@@H](OC)C1
InChIInChI=1S/C20H31NO6/c1-3-26-14-19(23)21-11-7-6-9-15-8-4-5-10-17(15)27-13-16(22)20(24)18(12-21)25-2/h4-5,8,10,16,18,20,22,24H,3,6-7,9,11-14H2,1-2H3/t16-,18+,20-/m1/s1
InChIKeyLPTPJTCMHGOXIV-IMFGXOCKSA-N
XLogP1.00
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone with MolForge

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Related Compounds

(4R,5R,6S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-4,5-diol
CID 155998319
1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-3,3-dimethylbutan-1-one
CID 110070083
2-(4-chlorophenoxy)-1-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]ethanone
CID 110070079
(4R,5R,6R,7S)-9-[(3-methoxyphenyl)methyl]-2-oxa-9-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-4,5,6,7-tetrol
CID 155995010
[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-(6-methoxy-3-pyridinyl)methanone
CID 110070091
(4S)-8-acetyl-4-benzyl-5-methyl-2-oxa-5,8-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-6-one
CID 155995625
1-[(3S)-3-(2,3-dihydroindol-1-ylsulfonyl)piperidin-1-yl]-2-ethoxyethanone
CID 97343625
2H-benzotriazol-5-yl-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]methanone
CID 110070086
[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-8-yl]-(1-methylpyrazol-3-yl)methanone
CID 155998439
2-[2-(5-methylspiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl)-2-oxoethoxy]acetic acid
CID 110072297
5-[(4R,5S)-4,5-dihydroxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-8-carbonyl]-1H-pyridin-2-one
CID 155992401
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(2-oxa-6-azabicyclo[12.4.0]octadeca-1(18),14,16-trien-6-yl)ethanone
CID 155994973

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone?
The IUPAC name of 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone (CID 155998346) is 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone is CCOCC(=O)N1CCCCc2ccccc2OC[C@@H](O)[C@@H](O)[C@@H](OC)C1.
What is the InChIKey of 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone?
The InChIKey is LPTPJTCMHGOXIV-IMFGXOCKSA-N. The full InChI is InChI=1S/C20H31NO6/c1-3-26-14-19(23)21-11-7-6-9-15-8-4-5-10-17(15)27-13-16(22)20(24)18(12-21)25-2/h4-5,8,10,16,18,20,22,24H,3,6-7,9,11-14H2,1-2H3/t16-,18+,20-/m1/s1.
What are the key properties of 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone?
1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone has a molecular weight of 381.47 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R,6S)-4,5-dihydroxy-6-methoxy-2-oxa-8-azabicyclo[11.4.0]heptadeca-1(17),13,15-trien-8-yl]-2-ethoxyethanone is sourced from PubChem (CID 155998346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).