3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

C19H24O4 — CID 162893339

IUPAC3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(C=CC(=O)O)cc2c1O[C@H]([C@@H](C)CO)C2
InChIInChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyIJQHPPUNNDWTDR-GUYCJALGSA-N
MW316.40 g/mol
LogP3.22
Rot. Bonds6

About 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 162893339) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID162893339
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCC(C)=CCc1cc(C=CC(=O)O)cc2c1O[C@H]([C@@H](C)CO)C2
InChIInChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/t13-,17-/m0/s1
InChIKeyIJQHPPUNNDWTDR-GUYCJALGSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
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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Related Compounds

(+)-Marmesin
CID 334704
Nodakenetin
CID 26305
2-(2-Hydroxypropan-2-yl)-2,3-dihydrofuro(3,2-g)chromen-7-one
CID 604512
(R)-Bitalin A
CID 12414277
(6S)-6-Cyclopentyl-6-[2-(3-fluoro-4-isopropoxyphenyl)ethyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
CID 54688400
(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl)methanol
CID 2795472
(S)-Auraptenol
CID 13343540
(2E,4E,6Z)-7-[2-hexoxy-3,5-di(propan-2-yl)phenyl]-3-methylocta-2,4,6-trienoic acid
CID 9887925
(2Z)-3-{2-hydroxy-5-[(1S)-1-hydroxy-3-methylbutyl]-4-methoxyphenyl}prop-2-enoic acid
CID 45269009
(2E,4E,6Z)-7-(2-Butoxy-3-isopropyl-5-pentafluoroethyl-phenyl)-3-methyl-octa-2,4,6-trienoic acid
CID 9847065
5-{2-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-cyclopent-1-enyl}-3-methyl-penta-2,4-dienoic acid
CID 9866726
(2E,4E,6Z)-3-Methyl-7-[2-(2,2-difluoroethoxy)-3-isopropyl-5-(4-fluorophenyl)phenyl]-2,4,6-octatrienoic acid
CID 9911319

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid (CID 162893339) is 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is CC(C)=CCc1cc(C=CC(=O)O)cc2c1O[C@H]([C@@H](C)CO)C2.
What is the InChIKey of 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is IJQHPPUNNDWTDR-GUYCJALGSA-N. The full InChI is InChI=1S/C19H24O4/c1-12(2)4-6-15-8-14(5-7-18(21)22)9-16-10-17(13(3)11-20)23-19(15)16/h4-5,7-9,13,17,20H,6,10-11H2,1-3H3,(H,21,22)/t13-,17-/m0/s1.
What are the key properties of 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid?
3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 316.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(2S)-1-hydroxypropan-2-yl]-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 162893339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).