[(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate

C24H32O4 — CID 10362612

IUPAC[(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](C(C)C)[C@@H](O)[C@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C24H32O4/c1-15(2)21-19(28-20(25)11-10-17-8-6-5-7-9-17)14-16(3)18-12-13-24(4,27)22(18)23(21)26/h5-11,15,18-19,21-23,26-27H,3,12-14H2,1-2,4H3/b11-10+/t18-,19+,21+,22+,23+,24-/m0/s1
InChIKeyGDRDWAUHXYRKLN-PVBQXLRHSA-N
MW384.52 g/mol
LogP3.98
Rot. Bonds4

About [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate

[(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate (PubChem CID 10362612) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate
PubChem CID10362612
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate
SMILESC=C1C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](C(C)C)[C@@H](O)[C@H]2[C@H]1CC[C@]2(C)O
InChIInChI=1S/C24H32O4/c1-15(2)21-19(28-20(25)11-10-17-8-6-5-7-9-17)14-16(3)18-12-13-24(4,27)22(18)23(21)26/h5-11,15,18-19,21-23,26-27H,3,12-14H2,1-2,4H3/b11-10+/t18-,19+,21+,22+,23+,24-/m0/s1
InChIKeyGDRDWAUHXYRKLN-PVBQXLRHSA-N
XLogP3.98
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(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
[(1S,3R,4S,7R,8S,9R,10R)-4-acetyloxy-3,7-dihydroxy-3,7-dimethyl-10-propan-2-yl-11-oxabicyclo[6.2.1]undecan-9-yl] 3-phenylprop-2-enoate
CID 163179072
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
CID 163028114
[(1R,2S,4aS,5S)-5-hydroxy-4a,8-dimethyl-7-oxo-2-propan-2-yl-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (E)-3-phenylprop-2-enoate
CID 14164929
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 71592173
(4,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162915314
[(1R,3S,4R,5R,8R,10S)-5-acetyloxy-8-hydroxy-1,7-dimethyl-4-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-3-yl] 3-phenylprop-2-enoate
CID 163085775
(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate
CID 163019994
1-azabicyclo[2.2.2]octan-3-yl (E)-3-phenylprop-2-enoate chloride
CID 53351465
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 7721930
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate (CID 10362612) is [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate is C=C1C[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H](C(C)C)[C@@H](O)[C@H]2[C@H]1CC[C@]2(C)O.
What is the InChIKey of [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is GDRDWAUHXYRKLN-PVBQXLRHSA-N. The full InChI is InChI=1S/C24H32O4/c1-15(2)21-19(28-20(25)11-10-17-8-6-5-7-9-17)14-16(3)18-12-13-24(4,27)22(18)23(21)26/h5-11,15,18-19,21-23,26-27H,3,12-14H2,1-2,4H3/b11-10+/t18-,19+,21+,22+,23+,24-/m0/s1.
What are the key properties of [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate?
[(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4R,5S,6R,8aR)-3,4-dihydroxy-3-methyl-8-methylidene-5-propan-2-yl-1,2,3a,4,5,6,7,8a-octahydroazulen-6-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10362612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).