(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate

C24H32O4 — CID 163028114

IUPAC(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
SMILESCC1=CCCC2(C)OC2C(OC(=O)C=Cc2ccccc2)C(C(C)C)C(O)C1
InChIInChI=1S/C24H32O4/c1-16(2)21-19(25)15-17(3)9-8-14-24(4)23(28-24)22(21)27-20(26)13-12-18-10-6-5-7-11-18/h5-7,9-13,16,19,21-23,25H,8,14-15H2,1-4H3
InChIKeyRQUKRNBIOPTYHH-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.53
Rot. Bonds4

About (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate

(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate (PubChem CID 163028114) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
PubChem CID163028114
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate
SMILESCC1=CCCC2(C)OC2C(OC(=O)C=Cc2ccccc2)C(C(C)C)C(O)C1
InChIInChI=1S/C24H32O4/c1-16(2)21-19(25)15-17(3)9-8-14-24(4)23(28-24)22(21)27-20(26)13-12-18-10-6-5-7-11-18/h5-7,9-13,16,19,21-23,25H,8,14-15H2,1-4H3
InChIKeyRQUKRNBIOPTYHH-UHFFFAOYSA-N
XLogP4.53
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
[(1R,2S,4R,10R)-4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 4-hydroxybenzoate
CID 163039269
(1R,2R,3R,4R,6E,10R)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-ene-2,4-diol
CID 163029056
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] 3-hydroxy-2-methylbutanoate
CID 46850518
[(1R,2S,3S,4R,6E,10R)-6,10-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 162892315
[(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
[(1S,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] acetate
CID 177467133
(8-formyl-4a-methyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
CID 163002742
[(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,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
[(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

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate?
The IUPAC name of (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) is (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate is CC1=CCCC2(C)OC2C(OC(=O)C=Cc2ccccc2)C(C(C)C)C(O)C1.
What is the InChIKey of (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate?
The InChIKey is RQUKRNBIOPTYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-16(2)21-19(25)15-17(3)9-8-14-24(4)23(28-24)22(21)27-20(26)13-12-18-10-6-5-7-11-18/h5-7,9-13,16,19,21-23,25H,8,14-15H2,1-4H3.
What are the key properties of (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate?
(4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 163028114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).