(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

C56H62O15 — CID 87948563

IUPAC(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O.O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cccc(O)c1.OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1
InChIInChI=1S/C20H22O7.C18H18O4.C18H22O4/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2;19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13;19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3;1-6,8-9,14,17,19-20H,7,10-11H2;1-6,9-10,15-16,19-22H,7-8,11-12H2/t14-,20-;14-,17+;15-,16-/m000/s1
InChIKeyBJAJTAGYEWNBIX-VMFJLWOUSA-N
MW975.10 g/mol
LogP6.58
Rot. Bonds17

About (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (PubChem CID 87948563) has the molecular formula C56H62O15 and a molecular weight of 975.10 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
PubChem CID87948563
Molecular FormulaC56H62O15
Molecular Weight975.10 g/mol
Exact Mass974.41
IUPAC Name(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILESCOc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O.O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cccc(O)c1.OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1
InChIInChI=1S/C20H22O7.C18H18O4.C18H22O4/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2;19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13;19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3;1-6,8-9,14,17,19-20H,7,10-11H2;1-6,9-10,15-16,19-22H,7-8,11-12H2/t14-,20-;14-,17+;15-,16-/m000/s1
InChIKeyBJAJTAGYEWNBIX-VMFJLWOUSA-N
XLogP6.58
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500975.10
LogP ≤ 56.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one with MolForge

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Related Compounds

(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
(3R,4R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 11131264
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one
CID 142844671
(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]oxolan-2-one
CID 10853716
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 78413096
3-[(3,4-dihydroxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 73409570
4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 163046461
(3S,4S)-3-[(3-hydroxy-4-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 11210543
4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 78201091
4-[[4-hydroxy-3-(hydroxymethyl)phenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 90277082
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 75115391
(3S,4S)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[4-hydroxy-3-methoxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]oxolan-2-one
CID 154812538

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one (CID 87948563) is (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O.O=C1OC[C@H](Cc2cccc(O)c2)[C@H]1Cc1cccc(O)c1.OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1.
What is the InChIKey of (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
The InChIKey is BJAJTAGYEWNBIX-VMFJLWOUSA-N. The full InChI is InChI=1S/C20H22O7.C18H18O4.C18H22O4/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2;19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13;19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3;1-6,8-9,14,17,19-20H,7,10-11H2;1-6,9-10,15-16,19-22H,7-8,11-12H2/t14-,20-;14-,17+;15-,16-/m000/s1.
What are the key properties of (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one?
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one has a molecular weight of 975.10 g/mol, XLogP of 6.58, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol;(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one;(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 87948563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).