(3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate

C24H32O4 — CID 162951686

IUPAC(3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
SMILESCC(C)C1=CC2C(C)(OC(=O)C=Cc3ccccc3)CC(O)C(O)C2(C)CC1
InChIInChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)20(14-18)24(4,15-19(25)22(23)27)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,14,16,19-20,22,25,27H,12-13,15H2,1-4H3
InChIKeyDRNUHBXXLRKSBG-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.13
Rot. Bonds4

About (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate

(3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate (PubChem CID 162951686) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
PubChem CID162951686
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name(3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
SMILESCC(C)C1=CC2C(C)(OC(=O)C=Cc3ccccc3)CC(O)C(O)C2(C)CC1
InChIInChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)20(14-18)24(4,15-19(25)22(23)27)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,14,16,19-20,22,25,27H,12-13,15H2,1-4H3
InChIKeyDRNUHBXXLRKSBG-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
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'}

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Related Compounds

(4-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162874864
[5-hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
CID 23815413
tri(propan-2-yl)silyl (E)-3-phenylprop-2-enoate
CID 11174213
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
[5-[[di(propan-2-yl)amino]methyl]-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate
CID 24843015
acetyl 3-phenylprop-2-enoate
CID 57206996
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
(8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,4,7,8-tetrahydroazulen-4-yl) 3-phenylprop-2-enoate
CID 163019994
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
(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
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231
(4aS,6aR,6aS,6bR,8aR,10E,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxyimino-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 171360721

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate?
The IUPAC name of (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate (CID 162951686) is (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate is CC(C)C1=CC2C(C)(OC(=O)C=Cc3ccccc3)CC(O)C(O)C2(C)CC1.
What is the InChIKey of (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate?
The InChIKey is DRNUHBXXLRKSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)20(14-18)24(4,15-19(25)22(23)27)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,14,16,19-20,22,25,27H,12-13,15H2,1-4H3.
What are the key properties of (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate?
(3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 162951686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).