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

C24H32O3 — CID 162973341

IUPAC[(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
SMILESCC1=CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]12
InChIInChI=1S/C24H32O3/c1-16(2)19-14-15-24(4)20(25)12-10-17(3)22(24)23(19)27-21(26)13-11-18-8-6-5-7-9-18/h5-11,13,16,19-20,22-23,25H,12,14-15H2,1-4H3/b13-11+/t19-,20+,22+,23+,24-/m0/s1
InChIKeyPJJFRVBMYOIECO-SDIJUFKJSA-N
MW368.52 g/mol
LogP5.01
Rot. Bonds4

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

[(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate (PubChem CID 162973341) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID162973341
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name[(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate
SMILESCC1=CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]12
InChIInChI=1S/C24H32O3/c1-16(2)19-14-15-24(4)20(25)12-10-17(3)22(24)23(19)27-21(26)13-11-18-8-6-5-7-9-18/h5-11,13,16,19-20,22-23,25H,12,14-15H2,1-4H3/b13-11+/t19-,20+,22+,23+,24-/m0/s1
InChIKeyPJJFRVBMYOIECO-SDIJUFKJSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate (CID 162973341) is [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate is CC1=CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]12.
What is the InChIKey of [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is PJJFRVBMYOIECO-SDIJUFKJSA-N. The full InChI is InChI=1S/C24H32O3/c1-16(2)19-14-15-24(4)20(25)12-10-17(3)22(24)23(19)27-21(26)13-11-18-8-6-5-7-9-18/h5-11,13,16,19-20,22-23,25H,12,14-15H2,1-4H3/b13-11+/t19-,20+,22+,23+,24-/m0/s1.
What are the key properties of [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate?
[(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 368.52 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,5R,8aS)-5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 162973341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).