[(3R,4S,8S,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-hydroxybenzoate

C27H36O6 — CID 23928006

IUPAC[(3R,4S,8S,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-hydroxybenzoate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2[C@](O)(C(C)C)CC[C@@]21C
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-JDHDTYAUSA-N
MW456.58 g/mol
LogP4.95
Rot. Bonds5

About [(3R,4S,8S,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-hydroxybenzoate

[(3R,4S,8S,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-hydroxybenzoate (PubChem CID 23928006) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(3R,4S,8S,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-hydroxybenzoate.

Molecular Properties

Compound Name[(3R,4S,8S,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-hydroxybenzoate
PubChem CID23928006
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(3R,4S,8S,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-hydroxybenzoate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2[C@](O)(C(C)C)CC[C@@]21C
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-JDHDTYAUSA-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,4S,8S,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-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ferutinin
CID 354654
Palmityl 3,5-di-tert-butyl-4-hydroxybenzoate
CID 94623
Casearborin A
CID 5352094
6'-(p-Hydroxybenzoyl)mussaenosidic acid
CID 23955877
Hexadecyl 4-hydroxybenzoate
CID 328883
[(2E,4R,9E)-4-acetoxy-2,5,5,9-tetramethyl-cycloundeca-2,9-dien-1-yl] 4-hydroxybenzoate
CID 57340572
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 4-hydroxybenzoate
CID 4593731
Teferin
CID 10271607
22-hydroxyxylodonin A
CID 145721263
(1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate
CID 45783159
[(1S,2R,3S,3aS,4R,5E,9R,10R,11E,13S,13aS)-3,3a,4,9,10,11-hexaacetyloxy-13-hydroxy-2,5,8,8,12-pentamethyl-2,3,4,7,9,10,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
CID 23642500
[(1S,3R,3aS,4S,8S,8aR)-1,8-diacetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-methoxybenzoate
CID 54597864

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,8S,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-hydroxybenzoate?
The IUPAC name of [(3R,4S,8S,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-hydroxybenzoate (CID 23928006) is [(3R,4S,8S,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-hydroxybenzoate.
What is the SMILES notation for [(3R,4S,8S,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-hydroxybenzoate?
The canonical SMILES for [(3R,4S,8S,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-hydroxybenzoate is C/C=C(/C)C(=O)O[C@H]1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2[C@](O)(C(C)C)CC[C@@]21C.
What is the InChIKey of [(3R,4S,8S,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-hydroxybenzoate?
The InChIKey is NUXKLJINNAOFAH-JDHDTYAUSA-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,4S,8S,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-hydroxybenzoate?
[(3R,4S,8S,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-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,4S,8S,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-hydroxybenzoate is sourced from PubChem (CID 23928006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).