[(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C22H28O8 — CID 162974552

IUPAC[(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@](C)(O)/C=C2\OC(=O)C(COC)=C21
InChIInChI=1S/C22H28O8/c1-12(2)20(24)29-17-8-13(3)7-15(28-14(4)23)9-22(5,26)10-18-19(17)16(11-27-6)21(25)30-18/h7,10,15,17,26H,1,8-9,11H2,2-6H3/b13-7+,18-10-/t15-,17+,22+/m1/s1
InChIKeyLADIUQMLWWNQBC-IBKVNDJESA-N
MW420.46 g/mol
LogP2.28
Rot. Bonds5

About [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 162974552) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID162974552
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@](C)(O)/C=C2\OC(=O)C(COC)=C21
InChIInChI=1S/C22H28O8/c1-12(2)20(24)29-17-8-13(3)7-15(28-14(4)23)9-22(5,26)10-18-19(17)16(11-27-6)21(25)30-18/h7,10,15,17,26H,1,8-9,11H2,2-6H3/b13-7+,18-10-/t15-,17+,22+/m1/s1
InChIKeyLADIUQMLWWNQBC-IBKVNDJESA-N
XLogP2.28
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 162974552) is [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@H](OC(C)=O)C[C@](C)(O)/C=C2\OC(=O)C(COC)=C21.
What is the InChIKey of [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is LADIUQMLWWNQBC-IBKVNDJESA-N. The full InChI is InChI=1S/C22H28O8/c1-12(2)20(24)29-17-8-13(3)7-15(28-14(4)23)9-22(5,26)10-18-19(17)16(11-27-6)21(25)30-18/h7,10,15,17,26H,1,8-9,11H2,2-6H3/b13-7+,18-10-/t15-,17+,22+/m1/s1.
What are the key properties of [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 420.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6E,8S,10S,11Z)-8-acetyloxy-10-hydroxy-3-(methoxymethyl)-6,10-dimethyl-2-oxo-4,5,8,9-tetrahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162974552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).