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

C27H36O6 — CID 163195321

IUPAC[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C
InChIInChI=1S/C27H36O6/c1-7-18(5)24(29)33-22-15-17(4)14-21(32-25(30)19-8-10-20(28)11-9-19)23-26(22,6)12-13-27(23,31)16(2)3/h7-11,15-16,21-23,28,31H,12-14H2,1-6H3/b18-7+/t21-,22-,23+,26+,27+/m0/s1
InChIKeyNUXKLJINNAOFAH-DRWGDWISSA-N
MW456.58 g/mol
LogP4.95
Rot. Bonds5

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

[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate (PubChem CID 163195321) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
PubChem CID163195321
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
SMILESC/C=C(\C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C
InChIInChI=1S/C27H36O6/c1-7-18(5)24(29)33-22-15-17(4)14-21(32-25(30)19-8-10-20(28)11-9-19)23-26(22,6)12-13-27(23,31)16(2)3/h7-11,15-16,21-23,28,31H,12-14H2,1-6H3/b18-7+/t21-,22-,23+,26+,27+/m0/s1
InChIKeyNUXKLJINNAOFAH-DRWGDWISSA-N
XLogP4.95
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
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,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate?
The IUPAC name of [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate (CID 163195321) is [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate?
The canonical SMILES for [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate is C/C=C(\C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C.
What is the InChIKey of [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate?
The InChIKey is NUXKLJINNAOFAH-DRWGDWISSA-N. The full InChI is InChI=1S/C27H36O6/c1-7-18(5)24(29)33-22-15-17(4)14-21(32-25(30)19-8-10-20(28)11-9-19)23-26(22,6)12-13-27(23,31)16(2)3/h7-11,15-16,21-23,28,31H,12-14H2,1-6H3/b18-7+/t21-,22-,23+,26+,27+/m0/s1.
What are the key properties of [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate?
[(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate has a molecular weight of 456.58 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate is sourced from PubChem (CID 163195321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).