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

C25H38O5 — CID 54597865

IUPAC[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)14-20(30-23(27)18(7)10-2)24(8)11-12-25(28,15(3)4)21(19)24/h9-10,14-15,19-21,28H,11-13H2,1-8H3/b17-9-,18-10-/t19-,20+,21+,24+,25+/m0/s1
InChIKeyFVVSHRMUDMBKFA-UBQYLBFWSA-N
MW418.57 g/mol
LogP4.90
Rot. Bonds5

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

[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 54597865) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID54597865
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)14-20(30-23(27)18(7)10-2)24(8)11-12-25(28,15(3)4)21(19)24/h9-10,14-15,19-21,28H,11-13H2,1-8H3/b17-9-,18-10-/t19-,20+,21+,24+,25+/m0/s1
InChIKeyFVVSHRMUDMBKFA-UBQYLBFWSA-N
XLogP4.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate (CID 54597865) is [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)/C(C)=C\C)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12.
What is the InChIKey of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FVVSHRMUDMBKFA-UBQYLBFWSA-N. The full InChI is InChI=1S/C25H38O5/c1-9-17(6)22(26)29-19-13-16(5)14-20(30-23(27)18(7)10-2)24(8)11-12-25(28,15(3)4)21(19)24/h9-10,14-15,19-21,28H,11-13H2,1-8H3/b17-9-,18-10-/t19-,20+,21+,24+,25+/m0/s1.
What are the key properties of [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate?
[(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 418.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8R,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 54597865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).