[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate

C49H52O19 — CID 90238313

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCOCC2)c2cc(C#C[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)ccc2-3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C49H52O19/c1-25(50)59-23-41-45(63-29(5)54)47(65-31(7)56)43(61-27(3)52)39(67-41)15-11-33-9-13-35-36-14-10-34(22-38(36)49(37(35)21-33)17-19-58-20-18-49)12-16-40-44(62-28(4)53)48(66-32(8)57)46(64-30(6)55)42(68-40)24-60-26(2)51/h9-10,13-14,21-22,39-48H,17-20,23-24H2,1-8H3/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48+/m1/s1
InChIKeyZXTVDHBHWRYFRZ-UCWRAIHLSA-N
MW944.94 g/mol
LogP2.72
Rot. Bonds10

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate (PubChem CID 90238313) has the molecular formula C49H52O19 and a molecular weight of 944.94 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate
PubChem CID90238313
Molecular FormulaC49H52O19
Molecular Weight944.94 g/mol
Exact Mass944.31
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCOCC2)c2cc(C#C[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)ccc2-3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C49H52O19/c1-25(50)59-23-41-45(63-29(5)54)47(65-31(7)56)43(61-27(3)52)39(67-41)15-11-33-9-13-35-36-14-10-34(22-38(36)49(37(35)21-33)17-19-58-20-18-49)12-16-40-44(62-28(4)53)48(66-32(8)57)46(64-30(6)55)42(68-40)24-60-26(2)51/h9-10,13-14,21-22,39-48H,17-20,23-24H2,1-8H3/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48+/m1/s1
InChIKeyZXTVDHBHWRYFRZ-UCWRAIHLSA-N
XLogP2.72
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.94
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxane-3,4,5-triol
CID 76684238
(2R,3S,4R,5S,6R)-2-[2-[9,9-dimethyl-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
CID 76684420
[(2R,3R,4R,5R,6R)-3,4,5-triacetoxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]ethynyl]fluoren-2-yl]ethynyl]tetrahydropyran-2-yl]methyl acetate
CID 86731938
CID 86731944
CID 86731944
(2R,3R,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238100
(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238101
2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one
CID 90238294
2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one
CID 90238295
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate
CID 90238310
(2R,3R,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238648
(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(2-hydroxyethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238649
3-[9-(2-hydroxyethyl)-2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-9-yl]propanoic acid
CID 90238688

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate (CID 90238313) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C2(CCOCC2)c2cc(C#C[C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)ccc2-3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate?
The InChIKey is ZXTVDHBHWRYFRZ-UCWRAIHLSA-N. The full InChI is InChI=1S/C49H52O19/c1-25(50)59-23-41-45(63-29(5)54)47(65-31(7)56)43(61-27(3)52)39(67-41)15-11-33-9-13-35-36-14-10-34(22-38(36)49(37(35)21-33)17-19-58-20-18-49)12-16-40-44(62-28(4)53)48(66-32(8)57)46(64-30(6)55)42(68-40)24-60-26(2)51/h9-10,13-14,21-22,39-48H,17-20,23-24H2,1-8H3/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate has a molecular weight of 944.94 g/mol, XLogP of 2.72, 10 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[7-[2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-oxane]-2-yl]ethynyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 90238313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).