[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate

C21H28O6 — CID 163028954

IUPAC[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)C(=C)[C@H](CO)OC)[C@@H]12
InChIInChI=1S/C21H28O6/c1-12-7-6-8-13(2)10-17-19(15(4)21(24)27-17)16(9-12)26-20(23)14(3)18(11-22)25-5/h7,10,16-19,22H,3-4,6,8-9,11H2,1-2,5H3/b12-7+,13-10+/t16-,17-,18+,19-/m1/s1
InChIKeyYPQOLUGHCAWRBO-SZHMCISUSA-N
MW376.45 g/mol
LogP2.64
Rot. Bonds5

About [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate

[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate (PubChem CID 163028954) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate.

Molecular Properties

Compound Name[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate
PubChem CID163028954
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)C(=C)[C@H](CO)OC)[C@@H]12
InChIInChI=1S/C21H28O6/c1-12-7-6-8-13(2)10-17-19(15(4)21(24)27-17)16(9-12)26-20(23)14(3)18(11-22)25-5/h7,10,16-19,22H,3-4,6,8-9,11H2,1-2,5H3/b12-7+,13-10+/t16-,17-,18+,19-/m1/s1
InChIKeyYPQOLUGHCAWRBO-SZHMCISUSA-N
XLogP2.64
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate?
The IUPAC name of [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate (CID 163028954) is [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate.
What is the SMILES notation for [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate?
The canonical SMILES for [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)C(=C)[C@H](CO)OC)[C@@H]12.
What is the InChIKey of [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate?
The InChIKey is YPQOLUGHCAWRBO-SZHMCISUSA-N. The full InChI is InChI=1S/C21H28O6/c1-12-7-6-8-13(2)10-17-19(15(4)21(24)27-17)16(9-12)26-20(23)14(3)18(11-22)25-5/h7,10,16-19,22H,3-4,6,8-9,11H2,1-2,5H3/b12-7+,13-10+/t16-,17-,18+,19-/m1/s1.
What are the key properties of [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate?
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate has a molecular weight of 376.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (3R)-4-hydroxy-3-methoxy-2-methylidenebutanoate is sourced from PubChem (CID 163028954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).