(3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one

C23H34O12 — CID 177471740

IUPAC(3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)C2=C1[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)CC=C2
InChIInChI=1S/C23H34O12/c1-2-3-6-12-15-11(20(29)33-12)5-4-7-13(15)34-21-18(27)17(26)16(25)14(35-21)8-31-22-19(28)23(30,9-24)10-32-22/h4-5,12-14,16-19,21-22,24-28,30H,2-3,6-10H2,1H3/t12-,13+,14+,16+,17-,18+,19-,21+,22+,23+/m0/s1
InChIKeyCKOFJNREQLRFCT-ZAKCPGNYSA-N
MW502.51 g/mol
LogP-1.99
Rot. Bonds9

About (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one

(3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one (PubChem CID 177471740) has the molecular formula C23H34O12 and a molecular weight of 502.51 g/mol. Its IUPAC name is (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one
PubChem CID177471740
Molecular FormulaC23H34O12
Molecular Weight502.51 g/mol
Exact Mass502.21
IUPAC Name(3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)C2=C1[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)CC=C2
InChIInChI=1S/C23H34O12/c1-2-3-6-12-15-11(20(29)33-12)5-4-7-13(15)34-21-18(27)17(26)16(25)14(35-21)8-31-22-19(28)23(30,9-24)10-32-22/h4-5,12-14,16-19,21-22,24-28,30H,2-3,6-10H2,1H3/t12-,13+,14+,16+,17-,18+,19-,21+,22+,23+/m0/s1
InChIKeyCKOFJNREQLRFCT-ZAKCPGNYSA-N
XLogP-1.99
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 637312
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 101252067
(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
CID 162933127
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-methylpent-3-enoxy)oxane-3,4,5-triol
CID 10596789
(4R)-4-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 71552548
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(4-methoxyphenyl)methoxy]oxane-3,4,5-triol
CID 102287979
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(2R,6S)-6-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol
CID 100915993
(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3R)-3-ethyl-4-hydroxy-4-methylpentoxy]oxane-3,4,5-triol
CID 38358315
2-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
CID 162929855
2-[(3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylbutanenitrile
CID 90658336
(1S,3S,5R,8R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-7-one
CID 162942899
(2R,3S,4R,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
CID 23304284

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one (CID 177471740) is (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one is CCCC[C@@H]1OC(=O)C2=C1[C@H](O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)CC=C2.
What is the InChIKey of (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one?
The InChIKey is CKOFJNREQLRFCT-ZAKCPGNYSA-N. The full InChI is InChI=1S/C23H34O12/c1-2-3-6-12-15-11(20(29)33-12)5-4-7-13(15)34-21-18(27)17(26)16(25)14(35-21)8-31-22-19(28)23(30,9-24)10-32-22/h4-5,12-14,16-19,21-22,24-28,30H,2-3,6-10H2,1H3/t12-,13+,14+,16+,17-,18+,19-,21+,22+,23+/m0/s1.
What are the key properties of (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one?
(3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one has a molecular weight of 502.51 g/mol, XLogP of -1.99, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-butyl-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 177471740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).