[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate

C33H48O13S — CID 134546024

IUPAC[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OCCCCC(=O)OCSC1C[C@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)CO1
InChIInChI=1S/C33H48O13S/c1-22(2)31(37)40-16-10-7-13-27(34)44-21-47-30-19-25(45-28(35)14-8-11-17-41-32(38)23(3)4)26(20-43-30)46-29(36)15-9-12-18-42-33(39)24(5)6/h25-26,30H,1,3,5,7-21H2,2,4,6H3/t25-,26+,30?/m0/s1
InChIKeyOGGPRNPPKLLRLA-RSWNPTKKSA-N
MW684.80 g/mol
LogP4.66
Rot. Bonds23

About [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate

[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate (PubChem CID 134546024) has the molecular formula C33H48O13S and a molecular weight of 684.80 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate.

Molecular Properties

Compound Name[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate
PubChem CID134546024
Molecular FormulaC33H48O13S
Molecular Weight684.80 g/mol
Exact Mass684.28
IUPAC Name[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate
SMILESC=C(C)C(=O)OCCCCC(=O)OCSC1C[C@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)CO1
InChIInChI=1S/C33H48O13S/c1-22(2)31(37)40-16-10-7-13-27(34)44-21-47-30-19-25(45-28(35)14-8-11-17-41-32(38)23(3)4)26(20-43-30)46-29(36)15-9-12-18-42-33(39)24(5)6/h25-26,30H,1,3,5,7-21H2,2,4,6H3/t25-,26+,30?/m0/s1
InChIKeyOGGPRNPPKLLRLA-RSWNPTKKSA-N
XLogP4.66
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(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)-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
[(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
[(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
[(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
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
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) butanedioate
CID 59593728
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
7-methyloct-7-enyl 2-methylprop-2-enoate
CID 54224103
propan-2-yl 7-(2-methylprop-2-enoyloxy)heptanoate
CID 58298977

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate?
The IUPAC name of [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate (CID 134546024) is [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate.
What is the SMILES notation for [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate?
The canonical SMILES for [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate is C=C(C)C(=O)OCCCCC(=O)OCSC1C[C@H](OC(=O)CCCCOC(=O)C(=C)C)[C@H](OC(=O)CCCCOC(=O)C(=C)C)CO1.
What is the InChIKey of [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate?
The InChIKey is OGGPRNPPKLLRLA-RSWNPTKKSA-N. The full InChI is InChI=1S/C33H48O13S/c1-22(2)31(37)40-16-10-7-13-27(34)44-21-47-30-19-25(45-28(35)14-8-11-17-41-32(38)23(3)4)26(20-43-30)46-29(36)15-9-12-18-42-33(39)24(5)6/h25-26,30H,1,3,5,7-21H2,2,4,6H3/t25-,26+,30?/m0/s1.
What are the key properties of [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate?
[(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate has a molecular weight of 684.80 g/mol, XLogP of 4.66, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-4,5-bis[5-(2-methylprop-2-enoyloxy)pentanoyloxy]oxan-2-yl]sulfanylmethyl 5-(2-methylprop-2-enoyloxy)pentanoate is sourced from PubChem (CID 134546024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).