2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid

C29H38O11 — CID 146491847

IUPAC2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid
SMILESC=CC(=O)OC1CC2OC3C=C(C(=O)O)CCC3(COC(=O)C(O)C(C)CCCOC(=O)/C=C\C)C1(C)C21CO1
InChIInChI=1S/C29H38O11/c1-5-8-23(31)36-12-7-9-17(3)24(32)26(35)37-15-28-11-10-18(25(33)34)13-20(28)39-21-14-19(40-22(30)6-2)27(28,4)29(21)16-38-29/h5-6,8,13,17,19-21,24,32H,2,7,9-12,14-16H2,1,3-4H3,(H,33,34)/b8-5-
InChIKeyRSHIWRBAIJFZRH-YVMONPNESA-N
MW562.61 g/mol
LogP2.26
Rot. Bonds12

About 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid

2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid (PubChem CID 146491847) has the molecular formula C29H38O11 and a molecular weight of 562.61 g/mol. Its IUPAC name is 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid
PubChem CID146491847
Molecular FormulaC29H38O11
Molecular Weight562.61 g/mol
Exact Mass562.24
IUPAC Name2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid
SMILESC=CC(=O)OC1CC2OC3C=C(C(=O)O)CCC3(COC(=O)C(O)C(C)CCCOC(=O)/C=C\C)C1(C)C21CO1
InChIInChI=1S/C29H38O11/c1-5-8-23(31)36-12-7-9-17(3)24(32)26(35)37-15-28-11-10-18(25(33)34)13-20(28)39-21-14-19(40-22(30)6-2)27(28,4)29(21)16-38-29/h5-6,8,13,17,19-21,24,32H,2,7,9-12,14-16H2,1,3-4H3,(H,33,34)/b8-5-
InChIKeyRSHIWRBAIJFZRH-YVMONPNESA-N
XLogP2.26
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid?
The IUPAC name of 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid (CID 146491847) is 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid.
What is the SMILES notation for 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid?
The canonical SMILES for 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid is C=CC(=O)OC1CC2OC3C=C(C(=O)O)CCC3(COC(=O)C(O)C(C)CCCOC(=O)/C=C\C)C1(C)C21CO1.
What is the InChIKey of 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid?
The InChIKey is RSHIWRBAIJFZRH-YVMONPNESA-N. The full InChI is InChI=1S/C29H38O11/c1-5-8-23(31)36-12-7-9-17(3)24(32)26(35)37-15-28-11-10-18(25(33)34)13-20(28)39-21-14-19(40-22(30)6-2)27(28,4)29(21)16-38-29/h5-6,8,13,17,19-21,24,32H,2,7,9-12,14-16H2,1,3-4H3,(H,33,34)/b8-5-.
What are the key properties of 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid?
2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid has a molecular weight of 562.61 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(Z)-but-2-enoyl]oxy-2-hydroxy-3-methylhexanoyl]oxymethyl]-1-methyl-11-prop-2-enoyloxyspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-5-carboxylic acid is sourced from PubChem (CID 146491847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).