[(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] 4-methoxybenzoate

C28H38O6 — CID 162900718

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] 4-methoxybenzoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccc(OC)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C
InChIInChI=1S/C28H38O6/c1-8-19(5)25(29)34-23-16-18(4)15-22(24-27(23,6)13-14-28(24,31)17(2)3)33-26(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
InChIKeyFREVCFKUUWCACL-SHDLGAEZSA-N
MW470.61 g/mol
LogP5.25
Rot. Bonds6

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] 4-methoxybenzoate

[(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] 4-methoxybenzoate (PubChem CID 162900718) has the molecular formula C28H38O6 and a molecular weight of 470.61 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] 4-methoxybenzoate.

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] 4-methoxybenzoate
PubChem CID162900718
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
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] 4-methoxybenzoate
SMILESC/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccc(OC)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C
InChIInChI=1S/C28H38O6/c1-8-19(5)25(29)34-23-16-18(4)15-22(24-27(23,6)13-14-28(24,31)17(2)3)33-26(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
InChIKeyFREVCFKUUWCACL-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 [(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] 4-methoxybenzoate 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] 4-methoxybenzoate?
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] 4-methoxybenzoate (CID 162900718) 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] 4-methoxybenzoate.
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] 4-methoxybenzoate?
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] 4-methoxybenzoate is C/C=C(/C)C(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccc(OC)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C.
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] 4-methoxybenzoate?
The InChIKey is FREVCFKUUWCACL-SHDLGAEZSA-N. The full InChI is InChI=1S/C28H38O6/c1-8-19(5)25(29)34-23-16-18(4)15-22(24-27(23,6)13-14-28(24,31)17(2)3)33-26(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 [(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] 4-methoxybenzoate?
[(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] 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 [(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] 4-methoxybenzoate is sourced from PubChem (CID 162900718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).