(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one

C20H26O4 — CID 15970609

IUPAC(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
SMILESC=C1CC[C@H]2[C@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C20H26O4/c1-13-4-7-16-19(2)9-3-10-20(16,18(22)24-12-19)15(13)6-5-14-8-11-23-17(14)21/h8,15-16H,1,3-7,9-12H2,2H3/t15-,16+,19-,20-/m1/s1
InChIKeyWOJFQQBABNELSQ-WOUAJJJCSA-N
MW330.42 g/mol
LogP3.57
Rot. Bonds3

About (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one

(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one (PubChem CID 15970609) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
PubChem CID15970609
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
SMILESC=C1CC[C@H]2[C@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CCC1=CCOC1=O
InChIInChI=1S/C20H26O4/c1-13-4-7-16-19(2)9-3-10-20(16,18(22)24-12-19)15(13)6-5-14-8-11-23-17(14)21/h8,15-16H,1,3-7,9-12H2,2H3/t15-,16+,19-,20-/m1/s1
InChIKeyWOJFQQBABNELSQ-WOUAJJJCSA-N
XLogP3.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one with MolForge

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

Launch Full Analysis

Related Compounds

methyl (1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 99722943
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 163060576
methyl (1S,4aS,5S,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162907387
4-[2-[(5aS,9bR)-5a,9b-dimethyl-7-methylidene-4,5,6,8,9,9a-hexahydrobenzo[e]indazol-6-yl]ethyl]-2H-furan-5-one
CID 59741083
2-[2-(furan-3-yl)-2-hydroxyethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
CID 73209512
[(1R,4aR,5R,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 162847827
4-[2-[(1R,4aR,5S,6E,8aS)-6-hydroxyimino-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 177409564
[(1R,2R,4aS,5R,8aR)-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] 2-aminoacetate
CID 101127099
3-[[(2S,3S,4R,5R,6S)-6-[[(1R,4aS,5S,8aS)-1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 95224972
(1S,4S,8R,9S,12R)-4,8,10-trimethyl-9-[2-(5-oxo-2H-furan-4-yl)ethyl]-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one
CID 163028286
4-[2-(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162859032
3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]furan-2,5-dione
CID 147025580

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one?
The IUPAC name of (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one (CID 15970609) is (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one.
What is the SMILES notation for (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one?
The canonical SMILES for (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one is C=C1CC[C@H]2[C@]3(C)CCC[C@@]2(C(=O)OC3)[C@@H]1CCC1=CCOC1=O.
What is the InChIKey of (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one?
The InChIKey is WOJFQQBABNELSQ-WOUAJJJCSA-N. The full InChI is InChI=1S/C20H26O4/c1-13-4-7-16-19(2)9-3-10-20(16,18(22)24-12-19)15(13)6-5-14-8-11-23-17(14)21/h8,15-16H,1,3-7,9-12H2,2H3/t15-,16+,19-,20-/m1/s1.
What are the key properties of (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one?
(1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one has a molecular weight of 330.42 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-7-methyl-3-methylidene-2-[2-(5-oxo-2H-furan-4-yl)ethyl]-9-oxatricyclo[5.3.3.01,6]tridecan-10-one is sourced from PubChem (CID 15970609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).