(7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate

C24H32O5 — CID 162864920

IUPAC(7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
SMILESCC1=C2C(OC(=O)C=Cc3ccccc3)C(C(C)C)CCC2(C)C(O)CC1OO
InChIInChI=1S/C24H32O5/c1-15(2)18-12-13-24(4)20(25)14-19(29-27)16(3)22(24)23(18)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,15,18-20,23,25,27H,12-14H2,1-4H3
InChIKeyRCNVBRCNVUOFOJ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.62
Rot. Bonds5

About (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate

(7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate (PubChem CID 162864920) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
PubChem CID162864920
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate
SMILESCC1=C2C(OC(=O)C=Cc3ccccc3)C(C(C)C)CCC2(C)C(O)CC1OO
InChIInChI=1S/C24H32O5/c1-15(2)18-12-13-24(4)20(25)14-19(29-27)16(3)22(24)23(18)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,15,18-20,23,25,27H,12-14H2,1-4H3
InChIKeyRCNVBRCNVUOFOJ-UHFFFAOYSA-N
XLogP4.62
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(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
(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
(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,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810
[(1R,3R,5S,7S,8R,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162838859
[(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 101450319
(2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl) 3-phenylprop-2-enoate
CID 78385553
(10,13-diacetyloxy-9-hydroxy-3,8,12,15,15-pentamethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl) 3-phenylprop-2-enoate
CID 162836207
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
(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
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-phenylprop-2-enoate
CID 98060982
[(1S,2R,7S,8R,10R)-10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate
CID 122635058

Frequently Asked Questions

What is the IUPAC name of (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate?
The IUPAC name of (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate (CID 162864920) is (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate.
What is the SMILES notation for (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate?
The canonical SMILES for (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate is CC1=C2C(OC(=O)C=Cc3ccccc3)C(C(C)C)CCC2(C)C(O)CC1OO.
What is the InChIKey of (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate?
The InChIKey is RCNVBRCNVUOFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-15(2)18-12-13-24(4)20(25)14-19(29-27)16(3)22(24)23(18)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,15,18-20,23,25,27H,12-14H2,1-4H3.
What are the key properties of (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate?
(7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate has a molecular weight of 400.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 162864920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).