(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate

C51H46O15 — CID 159467219

IUPAC(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate
SMILESO=C(O)c1ccc(-c2ccc(O)cc2)cc1.O=C(O[C@H]1COC2C1OC[C@H]2OC(=O)c1ccc(-c2ccc(O)cc2)cc1)c1ccc(-c2ccc(O)cc2)cc1.O[C@@H]1COC2C1OC[C@@H]2O
InChIInChI=1S/C32H26O8.C13H10O3.C6H10O4/c33-25-13-9-21(10-14-25)19-1-5-23(6-2-19)31(35)39-27-17-37-30-28(18-38-29(27)30)40-32(36)24-7-3-20(4-8-24)22-11-15-26(34)16-12-22;14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16;7-3-1-9-6-4(8)2-10-5(3)6/h1-16,27-30,33-34H,17-18H2;1-8,14H,(H,15,16);3-8H,1-2H2/t27-,28+,29?,30?;;3-,4+,5?,6?
InChIKeyLVINIRTYVSWWST-XGYVOOINSA-N
MW898.91 g/mol
LogP6.24
Rot. Bonds8

About (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate

(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 159467219) has the molecular formula C51H46O15 and a molecular weight of 898.91 g/mol. Its IUPAC name is (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate
PubChem CID159467219
Molecular FormulaC51H46O15
Molecular Weight898.91 g/mol
Exact Mass898.28
IUPAC Name(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate
SMILESO=C(O)c1ccc(-c2ccc(O)cc2)cc1.O=C(O[C@H]1COC2C1OC[C@H]2OC(=O)c1ccc(-c2ccc(O)cc2)cc1)c1ccc(-c2ccc(O)cc2)cc1.O[C@@H]1COC2C1OC[C@@H]2O
InChIInChI=1S/C32H26O8.C13H10O3.C6H10O4/c33-25-13-9-21(10-14-25)19-1-5-23(6-2-19)31(35)39-27-17-37-30-28(18-38-29(27)30)40-32(36)24-7-3-20(4-8-24)22-11-15-26(34)16-12-22;14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16;7-3-1-9-6-4(8)2-10-5(3)6/h1-16,27-30,33-34H,17-18H2;1-8,14H,(H,15,16);3-8H,1-2H2/t27-,28+,29?,30?;;3-,4+,5?,6?
InChIKeyLVINIRTYVSWWST-XGYVOOINSA-N
XLogP6.24
TPSA227.97 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500898.91
LogP ≤ 56.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate with MolForge

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Related Compounds

(3S,6S)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,6S)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hydroxybenzoate;4-hydroxybenzoic acid
CID 161022989
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 70973267
3-[(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)oxycarbonyl]benzoic acid
CID 20727104
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226
[(3R,3aS,6R,6aS)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 70003334
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
CID 160544734
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-prop-2-enoxybenzoate
CID 70212002
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate (CID 159467219) is (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate is O=C(O)c1ccc(-c2ccc(O)cc2)cc1.O=C(O[C@H]1COC2C1OC[C@H]2OC(=O)c1ccc(-c2ccc(O)cc2)cc1)c1ccc(-c2ccc(O)cc2)cc1.O[C@@H]1COC2C1OC[C@@H]2O.
What is the InChIKey of (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is LVINIRTYVSWWST-XGYVOOINSA-N. The full InChI is InChI=1S/C32H26O8.C13H10O3.C6H10O4/c33-25-13-9-21(10-14-25)19-1-5-23(6-2-19)31(35)39-27-17-37-30-28(18-38-29(27)30)40-32(36)24-7-3-20(4-8-24)22-11-15-26(34)16-12-22;14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16;7-3-1-9-6-4(8)2-10-5(3)6/h1-16,27-30,33-34H,17-18H2;1-8,14H,(H,15,16);3-8H,1-2H2/t27-,28+,29?,30?;;3-,4+,5?,6?.
What are the key properties of (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate?
(3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 898.91 g/mol, XLogP of 6.24, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;4-(4-hydroxyphenyl)benzoic acid;[(3S,6R)-6-[4-(4-hydroxyphenyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 159467219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).