[(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate

C22H28O6 — CID 155529407

IUPAC[(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](C(=O)/C(C)=C\CO)[C@@H]12
InChIInChI=1S/C22H28O6/c1-12-6-7-18(27-16(5)24)14(3)11-19-20(15(4)22(26)28-19)17(10-12)21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6?,13-8-,14-11-/t17-,18+,19-,20-/m1/s1
InChIKeyTYCOTEHYVXXPSO-AZMRBCRISA-N
MW388.46 g/mol
LogP2.83
Rot. Bonds4

About [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate

[(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate (PubChem CID 155529407) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
PubChem CID155529407
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name[(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](C(=O)/C(C)=C\CO)[C@@H]12
InChIInChI=1S/C22H28O6/c1-12-6-7-18(27-16(5)24)14(3)11-19-20(15(4)22(26)28-19)17(10-12)21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6?,13-8-,14-11-/t17-,18+,19-,20-/m1/s1
InChIKeyTYCOTEHYVXXPSO-AZMRBCRISA-N
XLogP2.83
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.83
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 [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The IUPAC name of [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate (CID 155529407) is [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate.
What is the SMILES notation for [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The canonical SMILES for [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate is C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)CC=C(C)C[C@@H](C(=O)/C(C)=C\CO)[C@@H]12.
What is the InChIKey of [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
The InChIKey is TYCOTEHYVXXPSO-AZMRBCRISA-N. The full InChI is InChI=1S/C22H28O6/c1-12-6-7-18(27-16(5)24)14(3)11-19-20(15(4)22(26)28-19)17(10-12)21(25)13(2)8-9-23/h6,8,11,17-20,23H,4,7,9-10H2,1-3,5H3/b12-6?,13-8-,14-11-/t17-,18+,19-,20-/m1/s1.
What are the key properties of [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate?
[(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate has a molecular weight of 388.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9S,10Z,11aR)-4-[(Z)-4-hydroxy-2-methylbut-2-enoyl]-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-9-yl] acetate is sourced from PubChem (CID 155529407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).