[(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate

C24H32O5 — CID 163195519

IUPAC[(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
SMILESCC1=C2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)C[C@H]1OO
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/b11-10+/t18-,19+,20+,23+,24-/m0/s1
InChIKeyRCNVBRCNVUOFOJ-WPXXHNCHSA-N
MW400.52 g/mol
LogP4.62
Rot. Bonds5

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

[(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate (PubChem CID 163195519) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID163195519
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
SMILESCC1=C2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)C[C@H]1OO
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/b11-10+/t18-,19+,20+,23+,24-/m0/s1
InChIKeyRCNVBRCNVUOFOJ-WPXXHNCHSA-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'}

Analyze [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate (CID 163195519) is [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate is CC1=C2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)C[C@H]1OO.
What is the InChIKey of [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is RCNVBRCNVUOFOJ-WPXXHNCHSA-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/b11-10+/t18-,19+,20+,23+,24-/m0/s1.
What are the key properties of [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate?
[(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-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 [(1R,2S,4aR,5R,7R)-7-hydroperoxy-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 163195519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).