[5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate

C32H50O10 — CID 170237410

IUPAC[5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate
SMILESC/C=C(\C)C(=O)OC1C(C)C2(OC)C(C3OC3(CO)C(O)C(O)(C(=O)C(C)C)C2C)C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C32H50O10/c1-12-16(5)25(35)40-23-18(7)31(39-11)19(8)30(38,22(34)15(3)4)27(37)29(14-33)24(41-29)20(31)21-28(9,10)32(21,23)42-26(36)17(6)13-2/h12,15,17-21,23-24,27,33,37-38H,13-14H2,1-11H3/b16-12+
InChIKeyJRTXMAFQBCFWAQ-FOWTUZBSSA-N
MW594.74 g/mol
LogP2.60
Rot. Bonds9

About [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate

[5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate (PubChem CID 170237410) has the molecular formula C32H50O10 and a molecular weight of 594.74 g/mol. Its IUPAC name is [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate
PubChem CID170237410
Molecular FormulaC32H50O10
Molecular Weight594.74 g/mol
Exact Mass594.34
IUPAC Name[5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate
SMILESC/C=C(\C)C(=O)OC1C(C)C2(OC)C(C3OC3(CO)C(O)C(O)(C(=O)C(C)C)C2C)C2C(C)(C)C12OC(=O)C(C)CC
InChIInChI=1S/C32H50O10/c1-12-16(5)25(35)40-23-18(7)31(39-11)19(8)30(38,22(34)15(3)4)27(37)29(14-33)24(41-29)20(31)21-28(9,10)32(21,23)42-26(36)17(6)13-2/h12,15,17-21,23-24,27,33,37-38H,13-14H2,1-11H3/b16-12+
InChIKeyJRTXMAFQBCFWAQ-FOWTUZBSSA-N
XLogP2.60
TPSA152.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.74
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate?
The IUPAC name of [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate (CID 170237410) is [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate.
What is the SMILES notation for [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate?
The canonical SMILES for [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate is C/C=C(\C)C(=O)OC1C(C)C2(OC)C(C3OC3(CO)C(O)C(O)(C(=O)C(C)C)C2C)C2C(C)(C)C12OC(=O)C(C)CC.
What is the InChIKey of [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate?
The InChIKey is JRTXMAFQBCFWAQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C32H50O10/c1-12-16(5)25(35)40-23-18(7)31(39-11)19(8)30(38,22(34)15(3)4)27(37)29(14-33)24(41-29)20(31)21-28(9,10)32(21,23)42-26(36)17(6)13-2/h12,15,17-21,23-24,27,33,37-38H,13-14H2,1-11H3/b16-12+.
What are the key properties of [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate?
[5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate has a molecular weight of 594.74 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-dihydroxy-4-(hydroxymethyl)-8-methoxy-7,9,12,12-tetramethyl-10-[(E)-2-methylbut-2-enoyl]oxy-6-(2-methylpropanoyl)-3-oxatetracyclo[6.5.0.02,4.011,13]tridecan-11-yl] 2-methylbutanoate is sourced from PubChem (CID 170237410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).