[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate

C26H34O5 — CID 162848348

IUPAC[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(C=CC(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1
InChIInChI=1S/C26H34O5/c1-17(2)26(29)15-14-25(5)13-12-18(3)16-22(24(25)26)31-23(28)11-8-20-6-9-21(10-7-20)30-19(4)27/h6-12,17,22,24,29H,13-16H2,1-5H3/t22-,24+,25-,26+/m0/s1
InChIKeyRBARQFNICCLEMQ-RFRHCEIRSA-N
MW426.55 g/mol
LogP5.08
Rot. Bonds5

About [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate

[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate (PubChem CID 162848348) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
PubChem CID162848348
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
SMILESCC(=O)Oc1ccc(C=CC(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1
InChIInChI=1S/C26H34O5/c1-17(2)26(29)15-14-25(5)13-12-18(3)16-22(24(25)26)31-23(28)11-8-20-6-9-21(10-7-20)30-19(4)27/h6-12,17,22,24,29H,13-16H2,1-5H3/t22-,24+,25-,26+/m0/s1
InChIKeyRBARQFNICCLEMQ-RFRHCEIRSA-N
XLogP5.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.08
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate with MolForge

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Related Compounds

[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11811741
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate
CID 162915261
[(1S,9S,10R)-9-acetyloxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-(4-acetyloxyphenyl)prop-2-enoate
CID 162901065
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 2-aminobenzoate
CID 25154876
(3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl) 2-aminobenzoate
CID 162888285
1-[(E)-(4-acetyloxyphenyl)methylideneamino]ethyl (E)-3-phenylprop-2-enoate
CID 88641409
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 167315167
[(1R,2R,3S,4R,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] 3-phenylprop-2-enoate
CID 162947905
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
[(3R,3aS,4S,8aS)-3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl] 4-methoxybenzoate
CID 14527075
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate?
The IUPAC name of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate (CID 162848348) is [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate is CC(=O)Oc1ccc(C=CC(=O)O[C@H]2CC(C)=CC[C@@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1.
What is the InChIKey of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate?
The InChIKey is RBARQFNICCLEMQ-RFRHCEIRSA-N. The full InChI is InChI=1S/C26H34O5/c1-17(2)26(29)15-14-25(5)13-12-18(3)16-22(24(25)26)31-23(28)11-8-20-6-9-21(10-7-20)30-19(4)27/h6-12,17,22,24,29H,13-16H2,1-5H3/t22-,24+,25-,26+/m0/s1.
What are the key properties of [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate?
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate has a molecular weight of 426.55 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 3-(4-acetyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 162848348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).