5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol

C24H26O3 — CID 10882982

IUPAC5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol
SMILESC=C(C)[C@H]1CC[C@H](C)C[C@@H]1c1c(O)cc(-c2cc3ccccc3o2)cc1O
InChIInChI=1S/C24H26O3/c1-14(2)18-9-8-15(3)10-19(18)24-20(25)11-17(12-21(24)26)23-13-16-6-4-5-7-22(16)27-23/h4-7,11-13,15,18-19,25-26H,1,8-10H2,2-3H3/t15-,18+,19-/m0/s1
InChIKeyUPLNMKNMLLBKKI-IPELMVKDSA-N
MW362.47 g/mol
LogP6.61
Rot. Bonds3

About 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol

5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol (PubChem CID 10882982) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol
PubChem CID10882982
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol
SMILESC=C(C)[C@H]1CC[C@H](C)C[C@@H]1c1c(O)cc(-c2cc3ccccc3o2)cc1O
InChIInChI=1S/C24H26O3/c1-14(2)18-9-8-15(3)10-19(18)24-20(25)11-17(12-21(24)26)23-13-16-6-4-5-7-22(16)27-23/h4-7,11-13,15,18-19,25-26H,1,8-10H2,2-3H3/t15-,18+,19-/m0/s1
InChIKeyUPLNMKNMLLBKKI-IPELMVKDSA-N
XLogP6.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol?
The IUPAC name of 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol (CID 10882982) is 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol.
What is the SMILES notation for 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol?
The canonical SMILES for 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol is C=C(C)[C@H]1CC[C@H](C)C[C@@H]1c1c(O)cc(-c2cc3ccccc3o2)cc1O.
What is the InChIKey of 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol?
The InChIKey is UPLNMKNMLLBKKI-IPELMVKDSA-N. The full InChI is InChI=1S/C24H26O3/c1-14(2)18-9-8-15(3)10-19(18)24-20(25)11-17(12-21(24)26)23-13-16-6-4-5-7-22(16)27-23/h4-7,11-13,15,18-19,25-26H,1,8-10H2,2-3H3/t15-,18+,19-/m0/s1.
What are the key properties of 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol?
5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol has a molecular weight of 362.47 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-2-yl)-2-[(1S,2S,5S)-5-methyl-2-prop-1-en-2-ylcyclohexyl]benzene-1,3-diol is sourced from PubChem (CID 10882982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).