[(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate

C57H82O15 — CID 171433012

IUPAC[(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](c2c(OC(=O)CCCC)cc3oc4cc(CCCC)c(CCCC)cc4c(=O)c3c2OC(=O)CCCC)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIInChI=1S/C57H82O15/c1-9-17-25-37-33-39-40(34-38(37)26-18-10-2)66-41-35-42(67-45(59)28-20-12-4)51(54(50(41)52(39)64)70-47(61)30-22-14-6)55-57(72-49(63)32-24-16-8)56(71-48(62)31-23-15-7)53(69-46(60)29-21-13-5)43(68-55)36-65-44(58)27-19-11-3/h33-35,43,53,55-57H,9-32,36H2,1-8H3/t43-,53-,55+,56+,57+/m1/s1
InChIKeyGDWDZUKWUGNIMW-OHVITCAKSA-N
MW1007.27 g/mol
LogP12.30
Rot. Bonds32

About [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate

[(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate (PubChem CID 171433012) has the molecular formula C57H82O15 and a molecular weight of 1007.27 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate
PubChem CID171433012
Molecular FormulaC57H82O15
Molecular Weight1007.27 g/mol
Exact Mass1006.57
IUPAC Name[(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1O[C@@H](c2c(OC(=O)CCCC)cc3oc4cc(CCCC)c(CCCC)cc4c(=O)c3c2OC(=O)CCCC)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC
InChIInChI=1S/C57H82O15/c1-9-17-25-37-33-39-40(34-38(37)26-18-10-2)66-41-35-42(67-45(59)28-20-12-4)51(54(50(41)52(39)64)70-47(61)30-22-14-6)55-57(72-49(63)32-24-16-8)56(71-48(62)31-23-15-7)53(69-46(60)29-21-13-5)43(68-55)36-65-44(58)27-19-11-3/h33-35,43,53,55-57H,9-32,36H2,1-8H3/t43-,53-,55+,56+,57+/m1/s1
InChIKeyGDWDZUKWUGNIMW-OHVITCAKSA-N
XLogP12.30
TPSA197.24 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.27
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate with MolForge

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Related Compounds

[(2R,3R,4R,5S,6S)-3,4,5-tri(butanoyloxy)-6-[1,3-di(butanoyloxy)-6,7-dihydroxy-9-oxoxanthen-2-yl]oxan-2-yl]methyl butanoate
CID 171433011
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(6,7-diacetyloxy-1-hydroxy-3-methoxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl acetate
CID 75204419
2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 146662813
[(2R,3R,4S,5R,6S)-3,4,5-tri(hexanoyloxy)-6-methoxyoxan-2-yl]methyl hexanoate
CID 2795279
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
[(3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 130188379
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[5-hexanoyloxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl benzoate
CID 42603409
[3-butyl-2-(5-methylhexanoyloxy)phenyl] 5-methylhexanoate
CID 90024102

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate?
The IUPAC name of [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate (CID 171433012) is [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1O[C@@H](c2c(OC(=O)CCCC)cc3oc4cc(CCCC)c(CCCC)cc4c(=O)c3c2OC(=O)CCCC)[C@H](OC(=O)CCCC)[C@@H](OC(=O)CCCC)[C@@H]1OC(=O)CCCC.
What is the InChIKey of [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate?
The InChIKey is GDWDZUKWUGNIMW-OHVITCAKSA-N. The full InChI is InChI=1S/C57H82O15/c1-9-17-25-37-33-39-40(34-38(37)26-18-10-2)66-41-35-42(67-45(59)28-20-12-4)51(54(50(41)52(39)64)70-47(61)30-22-14-6)55-57(72-49(63)32-24-16-8)56(71-48(62)31-23-15-7)53(69-46(60)29-21-13-5)43(68-55)36-65-44(58)27-19-11-3/h33-35,43,53,55-57H,9-32,36H2,1-8H3/t43-,53-,55+,56+,57+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate?
[(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate has a molecular weight of 1007.27 g/mol, XLogP of 12.30, 32 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-6-[6,7-dibutyl-9-oxo-1,3-di(pentanoyloxy)xanthen-2-yl]-3,4,5-tri(pentanoyloxy)oxan-2-yl]methyl pentanoate is sourced from PubChem (CID 171433012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).