[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate

C43H62O17 — CID 126514907

IUPAC[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OC1[C@@H](OC(=O)CCCCOC(=O)C(=C)C)C(COC(=O)CCCCOC(=O)C(=C)C)OC[C@H]1OC(=O)CCCCOC(=O)C(=C)C
InChIInChI=1S/C43H62O17/c1-28(2)40(48)52-22-14-9-10-19-36(46)60-39-33(58-35(45)20-12-16-24-54-42(50)30(5)6)27-56-32(26-57-34(44)18-11-15-23-53-41(49)29(3)4)38(39)59-37(47)21-13-17-25-55-43(51)31(7)8/h32-33,38-39H,1,3,5,7,9-27H2,2,4,6,8H3/t32?,33-,38+,39?/m1/s1
InChIKeyBADQTPRAVOTSAS-BWZJCAHNSA-N
MW850.95 g/mol
LogP5.21
Rot. Bonds30

About [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate

[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 126514907) has the molecular formula C43H62O17 and a molecular weight of 850.95 g/mol. Its IUPAC name is [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID126514907
Molecular FormulaC43H62O17
Molecular Weight850.95 g/mol
Exact Mass850.40
IUPAC Name[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)OC1[C@@H](OC(=O)CCCCOC(=O)C(=C)C)C(COC(=O)CCCCOC(=O)C(=C)C)OC[C@H]1OC(=O)CCCCOC(=O)C(=C)C
InChIInChI=1S/C43H62O17/c1-28(2)40(48)52-22-14-9-10-19-36(46)60-39-33(58-35(45)20-12-16-24-54-42(50)30(5)6)27-56-32(26-57-34(44)18-11-15-23-53-41(49)29(3)4)38(39)59-37(47)21-13-17-25-55-43(51)31(7)8/h32-33,38-39H,1,3,5,7,9-27H2,2,4,6,8H3/t32?,33-,38+,39?/m1/s1
InChIKeyBADQTPRAVOTSAS-BWZJCAHNSA-N
XLogP5.21
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.95
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-6-[5-(2-methylprop-2-enoyloxy)pentanoyloxyamino]oxan-3-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
CID 126514906
[(4S,5R)-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 5-(1-hydroxy-2-methylprop-2-enoxy)pentanoate
CID 126556709
[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate
CID 134546024
[(3S,4S,5R)-5-[5-(dimethylamino)pentanoyloxymethyl]-4-tetradecanoyloxyoxolan-3-yl] tetradecanoate
CID 166042579
[(4S,5R)-2,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-4-yl] 5-(2-methylprop-2-enoyloxy)pentanoate;[(4S,5R)-2,5-bis(5-prop-2-enoyloxypentanoyloxy)oxan-4-yl] 5-prop-2-enoyloxypentanoate
CID 145100505
[(4S,5R)-4-[1-hydroxy-5-(2-methylprop-2-enoyloxy)pentoxy]-5-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl] 5-(2-methylprop-2-enoyloxy)pentanoate
CID 126595860
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
[(4S,5R)-5-[3-(dimethylamino)propanoyloxymethyl]-4-[8-(2-octylcyclopropyl)octanoyloxy]oxolan-3-yl] 8-(2-octylcyclopropyl)octanoate
CID 166042513
2-(2-methylprop-2-enoyloxy)ethyl 8-hydroxyoctanoate
CID 141150360
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate (CID 126514907) is [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)OC1[C@@H](OC(=O)CCCCOC(=O)C(=C)C)C(COC(=O)CCCCOC(=O)C(=C)C)OC[C@H]1OC(=O)CCCCOC(=O)C(=C)C.
What is the InChIKey of [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is BADQTPRAVOTSAS-BWZJCAHNSA-N. The full InChI is InChI=1S/C43H62O17/c1-28(2)40(48)52-22-14-9-10-19-36(46)60-39-33(58-35(45)20-12-16-24-54-42(50)30(5)6)27-56-32(26-57-34(44)18-11-15-23-53-41(49)29(3)4)38(39)59-37(47)21-13-17-25-55-43(51)31(7)8/h32-33,38-39H,1,3,5,7,9-27H2,2,4,6,8H3/t32?,33-,38+,39?/m1/s1.
What are the key properties of [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate?
[(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 850.95 g/mol, XLogP of 5.21, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxymethyl]oxan-4-yl] 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 126514907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).