(2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one

C22H27NO5 — CID 101456826

IUPAC(2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one
SMILESCC1=C[C@H]([C@@H]2O[C@H]3CCCn4c(ccc4[C@H]4C[C@@H](C)C(=O)O4)[C@@H]3[C@H]2C)OC1=O
InChIInChI=1S/C22H27NO5/c1-11-9-17(27-21(11)24)14-6-7-15-19-13(3)20(18-10-12(2)22(25)28-18)26-16(19)5-4-8-23(14)15/h6-7,10-11,13,16-20H,4-5,8-9H2,1-3H3/t11-,13-,16+,17-,18-,19+,20-/m1/s1
InChIKeyJAIHEXISEDXFLY-FMQWAEOGSA-N
MW385.46 g/mol
LogP3.26
Rot. Bonds2

About (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one

(2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one (PubChem CID 101456826) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one
PubChem CID101456826
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name(2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one
SMILESCC1=C[C@H]([C@@H]2O[C@H]3CCCn4c(ccc4[C@H]4C[C@@H](C)C(=O)O4)[C@@H]3[C@H]2C)OC1=O
InChIInChI=1S/C22H27NO5/c1-11-9-17(27-21(11)24)14-6-7-15-19-13(3)20(18-10-12(2)22(25)28-18)26-16(19)5-4-8-23(14)15/h6-7,10-11,13,16-20H,4-5,8-9H2,1-3H3/t11-,13-,16+,17-,18-,19+,20-/m1/s1
InChIKeyJAIHEXISEDXFLY-FMQWAEOGSA-N
XLogP3.26
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one?
The IUPAC name of (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one (CID 101456826) is (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one.
What is the SMILES notation for (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one?
The canonical SMILES for (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one is CC1=C[C@H]([C@@H]2O[C@H]3CCCn4c(ccc4[C@H]4C[C@@H](C)C(=O)O4)[C@@H]3[C@H]2C)OC1=O.
What is the InChIKey of (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one?
The InChIKey is JAIHEXISEDXFLY-FMQWAEOGSA-N. The full InChI is InChI=1S/C22H27NO5/c1-11-9-17(27-21(11)24)14-6-7-15-19-13(3)20(18-10-12(2)22(25)28-18)26-16(19)5-4-8-23(14)15/h6-7,10-11,13,16-20H,4-5,8-9H2,1-3H3/t11-,13-,16+,17-,18-,19+,20-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one?
(2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one has a molecular weight of 385.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one is sourced from PubChem (CID 101456826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).