[(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate

C28H38O6 — CID 163188086

IUPAC[(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)c2ccc(OC)cc2)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C28H38O6/c1-8-19(5)25(29)33-22-15-18(4)16-23(27(6)13-14-28(31,17(2)3)24(22)27)34-26(30)20-9-11-21(32-7)12-10-20/h8-12,16-17,22-24,31H,13-15H2,1-7H3/b19-8-/t22-,23+,24+,27+,28+/m0/s1
InChIKeyLNAAKNMTRWAGLK-SHDLGAEZSA-N
MW470.61 g/mol
LogP5.25
Rot. Bonds6

About [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate

[(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate (PubChem CID 163188086) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate
PubChem CID163188086
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name[(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate
SMILESC/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)c2ccc(OC)cc2)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12
InChIInChI=1S/C28H38O6/c1-8-19(5)25(29)33-22-15-18(4)16-23(27(6)13-14-28(31,17(2)3)24(22)27)34-26(30)20-9-11-21(32-7)12-10-20/h8-12,16-17,22-24,31H,13-15H2,1-7H3/b19-8-/t22-,23+,24+,27+,28+/m0/s1
InChIKeyLNAAKNMTRWAGLK-SHDLGAEZSA-N
XLogP5.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.25
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 [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate?
The IUPAC name of [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate (CID 163188086) is [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate is C/C=C(/C)C(=O)O[C@H]1CC(C)=C[C@@H](OC(=O)c2ccc(OC)cc2)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12.
What is the InChIKey of [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate?
The InChIKey is LNAAKNMTRWAGLK-SHDLGAEZSA-N. The full InChI is InChI=1S/C28H38O6/c1-8-19(5)25(29)33-22-15-18(4)16-23(27(6)13-14-28(31,17(2)3)24(22)27)34-26(30)20-9-11-21(32-7)12-10-20/h8-12,16-17,22-24,31H,13-15H2,1-7H3/b19-8-/t22-,23+,24+,27+,28+/m0/s1.
What are the key properties of [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate?
[(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate has a molecular weight of 470.61 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,4R,8S,8aS)-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 163188086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).