(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one

C23H31NO6 — CID 5320745

IUPAC(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1\OC2CCCN3C([C@@H]4C[C@H](C)C(=O)O4)CC[C@H]3[C@H]2[C@@H]1C
InChIInChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20-/t11-,12-,14?,15-,16?,17-,18+/m0/s1
InChIKeyJDGNFRYDHRYXNL-SUAYEGHOSA-N
MW417.50 g/mol
LogP2.90
Rot. Bonds2

About (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one

(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one (PubChem CID 5320745) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
PubChem CID5320745
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1\OC2CCCN3C([C@@H]4C[C@H](C)C(=O)O4)CC[C@H]3[C@H]2[C@@H]1C
InChIInChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20-/t11-,12-,14?,15-,16?,17-,18+/m0/s1
InChIKeyJDGNFRYDHRYXNL-SUAYEGHOSA-N
XLogP2.90
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one with MolForge

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Related Compounds

(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S,6R)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one
CID 10336084
(5E)-4-methoxy-3-methyl-5-[(1S,2R,3S,11S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridec-6-en-4-ylidene]furan-2-one
CID 163025247
(1S,2R,3S,4R,6R,11S)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
CID 15983991
(1S,2S,3S,4R,6S,11R)-3-ethyl-3'-methyl-11-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one
CID 162982025
(3S,5S)-5-[(3S,9aR)-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 11770498
(3S,5S)-5-[(3S,9R,9aS)-9-[(1S)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]propyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-3-yl]-3-methyloxolan-2-one
CID 162870990
(3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 11537361
(3S,5R)-3-methyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]oxolan-2-one
CID 11138067
(3S,3'R,9S,9aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 3085457
(5Z)-5-[(1S,4S,5R,8S,9S,13R)-4,9-dimethyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
CID 163195013
(5Z)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-5-oxido-14,15-dioxa-5-azoniatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one
CID 50900044
(3S,3'R,8S,9R,9aS)-8-(hydroxymethyl)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one;methane
CID 158955312

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one?
The IUPAC name of (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one (CID 5320745) is (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one.
What is the SMILES notation for (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one?
The canonical SMILES for (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one is COC1=C(C)C(=O)O/C1=C1\OC2CCCN3C([C@@H]4C[C@H](C)C(=O)O4)CC[C@H]3[C@H]2[C@@H]1C.
What is the InChIKey of (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one?
The InChIKey is JDGNFRYDHRYXNL-SUAYEGHOSA-N. The full InChI is InChI=1S/C23H31NO6/c1-11-10-17(29-22(11)25)14-7-8-15-18-12(2)20(28-16(18)6-5-9-24(14)15)21-19(27-4)13(3)23(26)30-21/h11-12,14-18H,5-10H2,1-4H3/b21-20-/t11-,12-,14?,15-,16?,17-,18+/m0/s1.
What are the key properties of (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one?
(5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one has a molecular weight of 417.50 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-methoxy-3-methyl-5-[(1S,2R,3S)-3-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-ylidene]furan-2-one is sourced from PubChem (CID 5320745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).