(3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C50H59FO10 — CID 59488831

IUPAC(3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCOC(C)(C)OCc1cc(C2(O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(COC(C)(C)OC)cc1F
InChIInChI=1S/C50H59FO10/c1-48(2,53-5)59-33-40-28-43(51)41(34-60-49(3,4)54-6)27-42(40)50(52)47(58-32-39-25-17-10-18-26-39)46(57-31-38-23-15-9-16-24-38)45(56-30-37-21-13-8-14-22-37)44(61-50)35-55-29-36-19-11-7-12-20-36/h7-28,44-47,52H,29-35H2,1-6H3/t44-,45-,46+,47-,50?/m1/s1
InChIKeyFCYDRBUBDZBKQT-XTAVYAJCSA-N
MW839.01 g/mol
LogP9.14
Rot. Bonds22

About (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 59488831) has the molecular formula C50H59FO10 and a molecular weight of 839.01 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID59488831
Molecular FormulaC50H59FO10
Molecular Weight839.01 g/mol
Exact Mass838.41
IUPAC Name(3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESCOC(C)(C)OCc1cc(C2(O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(COC(C)(C)OC)cc1F
InChIInChI=1S/C50H59FO10/c1-48(2,53-5)59-33-40-28-43(51)41(34-60-49(3,4)54-6)27-42(40)50(52)47(58-32-39-25-17-10-18-26-39)46(57-31-38-23-15-9-16-24-38)45(56-30-37-21-13-8-14-22-37)44(61-50)35-55-29-36-19-11-7-12-20-36/h7-28,44-47,52H,29-35H2,1-6H3/t44-,45-,46+,47-,50?/m1/s1
InChIKeyFCYDRBUBDZBKQT-XTAVYAJCSA-N
XLogP9.14
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.01
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 59488831) is (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is COC(C)(C)OCc1cc(C2(O)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c(COC(C)(C)OC)cc1F.
What is the InChIKey of (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is FCYDRBUBDZBKQT-XTAVYAJCSA-N. The full InChI is InChI=1S/C50H59FO10/c1-48(2,53-5)59-33-40-28-43(51)41(34-60-49(3,4)54-6)27-42(40)50(52)47(58-32-39-25-17-10-18-26-39)46(57-31-38-23-15-9-16-24-38)45(56-30-37-21-13-8-14-22-37)44(61-50)35-55-29-36-19-11-7-12-20-36/h7-28,44-47,52H,29-35H2,1-6H3/t44-,45-,46+,47-,50?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 839.01 g/mol, XLogP of 9.14, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[4-fluoro-2,5-bis(2-methoxypropan-2-yloxymethyl)phenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 59488831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).