(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane

C18H33NO5 — CID 130356211

IUPAC(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H](C)CCC(C)C)C[C@@H]12
InChIInChI=1S/C18H33NO5/c1-11(2)6-7-12(3)22-15-10-14-16(13(4)23-15)24-17-18(20-5)21-9-8-19(14)17/h11-18H,6-10H2,1-5H3/t12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKeyOHFNUMGCSUOIGP-PDRFWJTDSA-N
MW343.46 g/mol
LogP2.36
Rot. Bonds6

About (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane

(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane (PubChem CID 130356211) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
PubChem CID130356211
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Name(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane
SMILESCO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H](C)CCC(C)C)C[C@@H]12
InChIInChI=1S/C18H33NO5/c1-11(2)6-7-12(3)22-15-10-14-16(13(4)23-15)24-17-18(20-5)21-9-8-19(14)17/h11-18H,6-10H2,1-5H3/t12-,13+,14+,15-,16-,17-,18+/m1/s1
InChIKeyOHFNUMGCSUOIGP-PDRFWJTDSA-N
XLogP2.36
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane (CID 130356211) is (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane is CO[C@H]1OCCN2[C@@H]1O[C@@H]1[C@H](C)O[C@@H](O[C@H](C)CCC(C)C)C[C@@H]12.
What is the InChIKey of (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
The InChIKey is OHFNUMGCSUOIGP-PDRFWJTDSA-N. The full InChI is InChI=1S/C18H33NO5/c1-11(2)6-7-12(3)22-15-10-14-16(13(4)23-15)24-17-18(20-5)21-9-8-19(14)17/h11-18H,6-10H2,1-5H3/t12-,13+,14+,15-,16-,17-,18+/m1/s1.
What are the key properties of (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane?
(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane has a molecular weight of 343.46 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-4-[(2R)-5-methylhexan-2-yl]oxy-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 130356211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).