methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

C22H30O5 — CID 163191308

IUPACmethyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](C)(CCC2=C[C@@H](OC)OC2=O)C/C=C\C=C1C(=O)OC
InChIInChI=1S/C22H30O5/c1-15-9-10-16(2)22(3,12-7-6-8-18(15)21(24)26-5)13-11-17-14-19(25-4)27-20(17)23/h6-8,14,16,19H,1,9-13H2,2-5H3/b7-6-,18-8?/t16-,19+,22+/m1/s1
InChIKeyWKBFUNWYGOKFCQ-XZGCFXDZSA-N
MW374.48 g/mol
LogP4.26
Rot. Bonds5

About methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate

methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate (PubChem CID 163191308) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
PubChem CID163191308
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate
SMILESC=C1CC[C@@H](C)[C@](C)(CCC2=C[C@@H](OC)OC2=O)C/C=C\C=C1C(=O)OC
InChIInChI=1S/C22H30O5/c1-15-9-10-16(2)22(3,12-7-6-8-18(15)21(24)26-5)13-11-17-14-19(25-4)27-20(17)23/h6-8,14,16,19H,1,9-13H2,2-5H3/b7-6-,18-8?/t16-,19+,22+/m1/s1
InChIKeyWKBFUNWYGOKFCQ-XZGCFXDZSA-N
XLogP4.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate with MolForge

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Related Compounds

(1E,3Z)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-4-yl)ethyl]cyclodeca-1,3-diene-1-carboxylic acid
CID 23786459
methyl (1R,5S,6R)-5-[2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-1,5,6-trimethyl-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 137648239
[(1R,5aS,9aS,9bR)-6,6,9a-trimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1-yl] acetate
CID 10827493
methyl (1E,3Z,6R,7R)-6,7-dimethyl-10-methylidene-6-[2-(5-oxo-2H-furan-3-yl)ethyl]cyclodeca-1,3-diene-1-carboxylate
CID 5478970
coronarin G
CID 56951315
(1E,3Z,6S,7S)-6-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
CID 145983045
(1E,3Z,6S,7S)-6-[2-(2-ethoxy-5-oxo-2H-furan-4-yl)ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylic acid
CID 145983343
methyl (1R,5S,6R)-1,5,6-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,4,6,7,8-hexahydronaphthalene-1-carboxylate
CID 71546929
Glomeremophilane C
CID 139589802
(6R,9E,11aS)-11a-ethoxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione
CID 145958855
Hydroxy butenolide
CID 21773091
15-Deoxypulic acid
CID 38362192

Frequently Asked Questions

What is the IUPAC name of methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate?
The IUPAC name of methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate (CID 163191308) is methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate is C=C1CC[C@@H](C)[C@](C)(CCC2=C[C@@H](OC)OC2=O)C/C=C\C=C1C(=O)OC.
What is the InChIKey of methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate?
The InChIKey is WKBFUNWYGOKFCQ-XZGCFXDZSA-N. The full InChI is InChI=1S/C22H30O5/c1-15-9-10-16(2)22(3,12-7-6-8-18(15)21(24)26-5)13-11-17-14-19(25-4)27-20(17)23/h6-8,14,16,19H,1,9-13H2,2-5H3/b7-6-,18-8?/t16-,19+,22+/m1/s1.
What are the key properties of methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate?
methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z,6R,7R)-6-[2-[(2S)-2-methoxy-5-oxo-2H-furan-4-yl]ethyl]-6,7-dimethyl-10-methylidenecyclodeca-1,3-diene-1-carboxylate is sourced from PubChem (CID 163191308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).