[(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate

C25H36O6 — CID 14830741

IUPAC[(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=CC(=O)[C@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C25H36O6/c1-9-16(6)22(27)30-18-11-15(5)12-19(26)24(8)20(31-23(28)17(7)10-2)13-25(29,14(3)4)21(18)24/h9-10,12,14,18,20-21,29H,11,13H2,1-8H3/b16-9-,17-10-/t18-,20+,21+,24-,25+/m0/s1
InChIKeyXIVKBVGJMLTCKH-XBEXEXDISA-N
MW432.56 g/mol
LogP4.07
Rot. Bonds5

About [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate

[(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 14830741) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID14830741
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name[(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=CC(=O)[C@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C25H36O6/c1-9-16(6)22(27)30-18-11-15(5)12-19(26)24(8)20(31-23(28)17(7)10-2)13-25(29,14(3)4)21(18)24/h9-10,12,14,18,20-21,29H,11,13H2,1-8H3/b16-9-,17-10-/t18-,20+,21+,24-,25+/m0/s1
InChIKeyXIVKBVGJMLTCKH-XBEXEXDISA-N
XLogP4.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate (CID 14830741) is [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC(C)=CC(=O)[C@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(=O)/C(C)=C\C.
What is the InChIKey of [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is XIVKBVGJMLTCKH-XBEXEXDISA-N. The full InChI is InChI=1S/C25H36O6/c1-9-16(6)22(27)30-18-11-15(5)12-19(26)24(8)20(31-23(28)17(7)10-2)13-25(29,14(3)4)21(18)24/h9-10,12,14,18,20-21,29H,11,13H2,1-8H3/b16-9-,17-10-/t18-,20+,21+,24-,25+/m0/s1.
What are the key properties of [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate?
[(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 432.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-1-[(Z)-2-methylbut-2-enoyl]oxy-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 14830741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).