(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

C22H28O4 — CID 22838378

IUPAC(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=C[C@H]1[C@H](C(=O)O)C1(C)C.OCc1coc(Cc2ccccc2)c1
InChIInChI=1S/C12H12O2.C10H16O2/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10;1-6(2)5-7-8(9(11)12)10(7,3)4/h1-5,7,9,13H,6,8H2;5,7-8H,1-4H3,(H,11,12)/t;7-,8+/m.0/s1
InChIKeyHZWQWZXIUIAXCG-JSTCDSMHSA-N
MW356.46 g/mol
LogP4.67
Rot. Bonds5

About (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 22838378) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID22838378
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=C[C@H]1[C@H](C(=O)O)C1(C)C.OCc1coc(Cc2ccccc2)c1
InChIInChI=1S/C12H12O2.C10H16O2/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10;1-6(2)5-7-8(9(11)12)10(7,3)4/h1-5,7,9,13H,6,8H2;5,7-8H,1-4H3,(H,11,12)/t;7-,8+/m.0/s1
InChIKeyHZWQWZXIUIAXCG-JSTCDSMHSA-N
XLogP4.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.67
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-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (CID 22838378) is (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is CC(C)=C[C@H]1[C@H](C(=O)O)C1(C)C.OCc1coc(Cc2ccccc2)c1.
What is the InChIKey of (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is HZWQWZXIUIAXCG-JSTCDSMHSA-N. The full InChI is InChI=1S/C12H12O2.C10H16O2/c13-8-11-7-12(14-9-11)6-10-4-2-1-3-5-10;1-6(2)5-7-8(9(11)12)10(7,3)4/h1-5,7,9,13H,6,8H2;5,7-8H,1-4H3,(H,11,12)/t;7-,8+/m.0/s1.
What are the key properties of (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
(5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 356.46 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylfuran-3-yl)methanol;cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22838378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).