[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate

C26H32O6 — CID 46865343

IUPAC[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]12
InChIInChI=1S/C26H32O6/c1-14-6-20-22(15(2)23(28)31-20)21(13-25(3,30)5-4-19(14)27)32-24(29)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,16-18,20-22,30H,2,7-13H2,1,3H3/b5-4+,14-6-/t16?,17?,18?,20-,21-,22+,25+,26?/m1/s1
InChIKeyMHXNKTLWEBOWII-FDSBIORLSA-N
MW440.54 g/mol
LogP3.44
Rot. Bonds2

About [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate

[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate (PubChem CID 46865343) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate
PubChem CID46865343
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]12
InChIInChI=1S/C26H32O6/c1-14-6-20-22(15(2)23(28)31-20)21(13-25(3,30)5-4-19(14)27)32-24(29)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,16-18,20-22,30H,2,7-13H2,1,3H3/b5-4+,14-6-/t16?,17?,18?,20-,21-,22+,25+,26?/m1/s1
InChIKeyMHXNKTLWEBOWII-FDSBIORLSA-N
XLogP3.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate?
The IUPAC name of [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate (CID 46865343) is [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate?
The canonical SMILES for [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate is C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C34CC5CC(CC(C5)C3)C4)[C@@H]12.
What is the InChIKey of [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate?
The InChIKey is MHXNKTLWEBOWII-FDSBIORLSA-N. The full InChI is InChI=1S/C26H32O6/c1-14-6-20-22(15(2)23(28)31-20)21(13-25(3,30)5-4-19(14)27)32-24(29)26-10-16-7-17(11-26)9-18(8-16)12-26/h4-6,16-18,20-22,30H,2,7-13H2,1,3H3/b5-4+,14-6-/t16?,17?,18?,20-,21-,22+,25+,26?/m1/s1.
What are the key properties of [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate?
[(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,7E,10Z,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] adamantane-1-carboxylate is sourced from PubChem (CID 46865343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).