(3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one

C21H30O5 — CID 139589367

IUPAC(3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCCCCC[C@@H](O)[C@H](O)C[C@H]1OC(=O)c2c(O)ccc(CC=C(C)C)c21
InChIInChI=1S/C21H30O5/c1-4-5-6-7-15(22)17(24)12-18-19-14(9-8-13(2)3)10-11-16(23)20(19)21(25)26-18/h8,10-11,15,17-18,22-24H,4-7,9,12H2,1-3H3/t15-,17-,18-/m1/s1
InChIKeyZFTKJAWVCXVCCO-KBAYOESNSA-N
MW362.47 g/mol
LogP3.80
Rot. Bonds9

About (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one

(3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (PubChem CID 139589367) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
PubChem CID139589367
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
SMILESCCCCC[C@@H](O)[C@H](O)C[C@H]1OC(=O)c2c(O)ccc(CC=C(C)C)c21
InChIInChI=1S/C21H30O5/c1-4-5-6-7-15(22)17(24)12-18-19-14(9-8-13(2)3)10-11-16(23)20(19)21(25)26-18/h8,10-11,15,17-18,22-24H,4-7,9,12H2,1-3H3/t15-,17-,18-/m1/s1
InChIKeyZFTKJAWVCXVCCO-KBAYOESNSA-N
XLogP3.80
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
(7R,8S)-2-methyloctadec-2-ene-7,8-diol
CID 13420628
1-butyl-5-hydroxy-3-oxo-1H-2-benzofuran-4-carbaldehyde
CID 178142993
1-[4-hydroxy-7-(4-hydroxy-3-methylbut-2-enyl)-1,3-dihydro-2-benzofuran-1-yl]butane-2,3-diol
CID 163115913
7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 5321775
5,8-dihydroxy-4-methoxy-3-nona-1,3-dienyl-3,4-dihydroisochromen-1-one
CID 162968901
(2S)-4-[(15R,16R)-15,16-dihydroxydotriacontyl]-2-methyl-2H-furan-5-one
CID 3083512
(3S)-3-[(1S)-1-hydroxyethyl]-6-(3-methylbut-2-enyl)-1,3-dihydro-2-benzoxepin-9-ol
CID 162815155
2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 24829257
nonacosane-14,15-diol
CID 91509633
(3aR,4R,5R)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59046269
3-(1-hydroxyethyl)-6-(3-methylbut-2-enyl)-1,3,4,5-tetrahydro-2-benzoxepin-9-ol
CID 162942022

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one (CID 139589367) is (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is CCCCC[C@@H](O)[C@H](O)C[C@H]1OC(=O)c2c(O)ccc(CC=C(C)C)c21.
What is the InChIKey of (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
The InChIKey is ZFTKJAWVCXVCCO-KBAYOESNSA-N. The full InChI is InChI=1S/C21H30O5/c1-4-5-6-7-15(22)17(24)12-18-19-14(9-8-13(2)3)10-11-16(23)20(19)21(25)26-18/h8,10-11,15,17-18,22-24H,4-7,9,12H2,1-3H3/t15-,17-,18-/m1/s1.
What are the key properties of (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one?
(3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one has a molecular weight of 362.47 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 139589367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).