[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate

C47H50O18 — CID 86731938

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(C)(C)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/C47H50O18/c1-23(48)56-21-39-43(60-27(5)52)45(62-29(7)54)41(58-25(3)50)37(64-39)17-13-31-11-15-33-34-16-12-32(20-36(34)47(9,10)35(33)19-31)14-18-38-42(59-26(4)51)46(63-30(8)55)44(61-28(6)53)40(65-38)22-57-24(2)49/h11-12,15-16,19-20,37-46H,21-22H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyUCRVPRCQFWJDPU-VTRFRQEJSA-N
MW902.90 g/mol
LogP2.95
Rot. Bonds10

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate (PubChem CID 86731938) has the molecular formula C47H50O18 and a molecular weight of 902.90 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate
PubChem CID86731938
Molecular FormulaC47H50O18
Molecular Weight902.90 g/mol
Exact Mass902.30
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(C)(C)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/C47H50O18/c1-23(48)56-21-39-43(60-27(5)52)45(62-29(7)54)41(58-25(3)50)37(64-39)17-13-31-11-15-33-34-16-12-32(20-36(34)47(9,10)35(33)19-31)14-18-38-42(59-26(4)51)46(63-30(8)55)44(61-28(6)53)40(65-38)22-57-24(2)49/h11-12,15-16,19-20,37-46H,21-22H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1
InChIKeyUCRVPRCQFWJDPU-VTRFRQEJSA-N
XLogP2.95
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.90
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate (CID 86731938) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-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-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(C)(C)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-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate?
The InChIKey is UCRVPRCQFWJDPU-VTRFRQEJSA-N. The full InChI is InChI=1S/C47H50O18/c1-23(48)56-21-39-43(60-27(5)52)45(62-29(7)54)41(58-25(3)50)37(64-39)17-13-31-11-15-33-34-16-12-32(20-36(34)47(9,10)35(33)19-31)14-18-38-42(59-26(4)51)46(63-30(8)55)44(61-28(6)53)40(65-38)22-57-24(2)49/h11-12,15-16,19-20,37-46H,21-22H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate has a molecular weight of 902.90 g/mol, XLogP of 2.95, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-[9,9-dimethyl-7-[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86731938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).