[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate

C24H32O11 — CID 127029014

IUPAC[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate
SMILESC/C=C/CC[C@H]1Cc2cc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC)[C@H](O)[C@H]3O)c(OC)c(O)c2C(=O)O1
InChIInChI=1S/C24H32O11/c1-5-6-7-8-14-9-13-10-15(21(30-3)18(26)17(13)23(29)33-14)34-24-20(28)19(27)22(31-4)16(35-24)11-32-12(2)25/h5-6,10,14,16,19-20,22,24,26-28H,7-9,11H2,1-4H3/b6-5+/t14-,16+,19+,20+,22+,24+/m0/s1
InChIKeyCVLZLWGXXKRTRG-MGWBVCLZSA-N
MW496.51 g/mol
LogP1.24
Rot. Bonds9

About [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate (PubChem CID 127029014) has the molecular formula C24H32O11 and a molecular weight of 496.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate
PubChem CID127029014
Molecular FormulaC24H32O11
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate
SMILESC/C=C/CC[C@H]1Cc2cc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC)[C@H](O)[C@H]3O)c(OC)c(O)c2C(=O)O1
InChIInChI=1S/C24H32O11/c1-5-6-7-8-14-9-13-10-15(21(30-3)18(26)17(13)23(29)33-14)34-24-20(28)19(27)22(31-4)16(35-24)11-32-12(2)25/h5-6,10,14,16,19-20,22,24,26-28H,7-9,11H2,1-4H3/b6-5+/t14-,16+,19+,20+,22+,24+/m0/s1
InChIKeyCVLZLWGXXKRTRG-MGWBVCLZSA-N
XLogP1.24
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.51
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-8-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl acetate
CID 102497697
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
3-[[2-acetyl-5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]-6,8-dihydroxy-3,4-dihydroisochromen-1-one
CID 85110348
5-hydroxy-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 163023978
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(5,6,7,8-tetrahydronaphthalen-1-yloxy)oxan-2-yl]methyl acetate
CID 24838383
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 101415986
[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10744326
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996
(3R)-6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-8-methoxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
CID 139586584
(3S)-3-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
CID 10671147

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate (CID 127029014) is [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate is C/C=C/CC[C@H]1Cc2cc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC)[C@H](O)[C@H]3O)c(OC)c(O)c2C(=O)O1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate?
The InChIKey is CVLZLWGXXKRTRG-MGWBVCLZSA-N. The full InChI is InChI=1S/C24H32O11/c1-5-6-7-8-14-9-13-10-15(21(30-3)18(26)17(13)23(29)33-14)34-24-20(28)19(27)22(31-4)16(35-24)11-32-12(2)25/h5-6,10,14,16,19-20,22,24,26-28H,7-9,11H2,1-4H3/b6-5+/t14-,16+,19+,20+,22+,24+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate has a molecular weight of 496.51 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(3S)-8-hydroxy-7-methoxy-1-oxo-3-[(E)-pent-3-enyl]-3,4-dihydroisochromen-6-yl]oxy]-3-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 127029014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).