methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

C21H26O7 — CID 101324863

IUPACmethyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C21H26O7/c1-6-12(3)19(23)28-18-16-13(4)20(24)27-15(16)10-11(2)8-7-9-14(17(18)22)21(25)26-5/h6,9-10,15-18,22H,4,7-8H2,1-3,5H3/b11-10+,12-6-,14-9+/t15-,16+,17+,18+/m1/s1
InChIKeyGPNBBLNJDPYZAB-QXBGOXKESA-N
MW390.43 g/mol
LogP2.16
Rot. Bonds3

About methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (PubChem CID 101324863) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
PubChem CID101324863
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Namemethyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIInChI=1S/C21H26O7/c1-6-12(3)19(23)28-18-16-13(4)20(24)27-15(16)10-11(2)8-7-9-14(17(18)22)21(25)26-5/h6,9-10,15-18,22H,4,7-8H2,1-3,5H3/b11-10+,12-6-,14-9+/t15-,16+,17+,18+/m1/s1
InChIKeyGPNBBLNJDPYZAB-QXBGOXKESA-N
XLogP2.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-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 methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The IUPAC name of methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate (CID 101324863) is methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate.
What is the SMILES notation for methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The canonical SMILES for methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12.
What is the InChIKey of methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
The InChIKey is GPNBBLNJDPYZAB-QXBGOXKESA-N. The full InChI is InChI=1S/C21H26O7/c1-6-12(3)19(23)28-18-16-13(4)20(24)27-15(16)10-11(2)8-7-9-14(17(18)22)21(25)26-5/h6,9-10,15-18,22H,4,7-8H2,1-3,5H3/b11-10+,12-6-,14-9+/t15-,16+,17+,18+/m1/s1.
What are the key properties of methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate?
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate is sourced from PubChem (CID 101324863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).