(1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione

C22H31NO6 — CID 102153649

IUPAC(1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione
SMILESCC[C@@H]1C(=O)CCCCN2C(=O)[C@@H](C[C@H]2[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C22H31NO6/c1-4-13-16(24)7-5-6-8-23-15(17-9-11(2)21(26)28-17)10-14(20(23)25)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18+,19-/m0/s1
InChIKeyZJENACWUVXKSHY-FHDCPALDSA-N
MW405.49 g/mol
LogP2.11
Rot. Bonds2

About (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione

(1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione (PubChem CID 102153649) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione.

Molecular Properties

Compound Name(1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione
PubChem CID102153649
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione
SMILESCC[C@@H]1C(=O)CCCCN2C(=O)[C@@H](C[C@H]2[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
InChIInChI=1S/C22H31NO6/c1-4-13-16(24)7-5-6-8-23-15(17-9-11(2)21(26)28-17)10-14(20(23)25)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18+,19-/m0/s1
InChIKeyZJENACWUVXKSHY-FHDCPALDSA-N
XLogP2.11
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione?
The IUPAC name of (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione (CID 102153649) is (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione.
What is the SMILES notation for (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione?
The canonical SMILES for (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione is CC[C@@H]1C(=O)CCCCN2C(=O)[C@@H](C[C@H]2[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C.
What is the InChIKey of (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione?
The InChIKey is ZJENACWUVXKSHY-FHDCPALDSA-N. The full InChI is InChI=1S/C22H31NO6/c1-4-13-16(24)7-5-6-8-23-15(17-9-11(2)21(26)28-17)10-14(20(23)25)18-12(3)22(27)29-19(13)18/h11-15,17-19H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,17-,18+,19-/m0/s1.
What are the key properties of (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione?
(1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione has a molecular weight of 405.49 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R,7S,14S)-7-ethyl-3-methyl-14-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-13-azatricyclo[11.2.1.02,6]hexadecane-4,8,16-trione is sourced from PubChem (CID 102153649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).