trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid

C22H32O18 — CID 134482598

IUPACtrans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(OC1(OC2(C(=O)O)C[C@@H](O)C(O)[C@H](O)C2)OC(=O)C2(C[C@@H](O)C(O)[C@H](O)C2)O1)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C22H32O18/c23-7-1-19(36,2-8(24)13(7)29)17(34)37-22(39-20(16(32)33)3-9(25)14(30)10(26)4-20)38-18(35)21(40-22)5-11(27)15(31)12(28)6-21/h7-15,23-31,36H,1-6H2,(H,32,33)/t7-,8-,9-,10-,11-,12-,13?,14?,15?,19?,20?,21?,22?/m1/s1
InChIKeyMKEADDLFNRUURQ-IEYRKJRYSA-N
MW584.48 g/mol
LogP-6.35
Rot. Bonds5

About trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid

trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 134482598) has the molecular formula C22H32O18 and a molecular weight of 584.48 g/mol. Its IUPAC name is trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid
PubChem CID134482598
Molecular FormulaC22H32O18
Molecular Weight584.48 g/mol
Exact Mass584.16
IUPAC Nametrans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(OC1(OC2(C(=O)O)C[C@@H](O)C(O)[C@H](O)C2)OC(=O)C2(C[C@@H](O)C(O)[C@H](O)C2)O1)C1(O)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C22H32O18/c23-7-1-19(36,2-8(24)13(7)29)17(34)37-22(39-20(16(32)33)3-9(25)14(30)10(26)4-20)38-18(35)21(40-22)5-11(27)15(31)12(28)6-21/h7-15,23-31,36H,1-6H2,(H,32,33)/t7-,8-,9-,10-,11-,12-,13?,14?,15?,19?,20?,21?,22?/m1/s1
InChIKeyMKEADDLFNRUURQ-IEYRKJRYSA-N
XLogP-6.35
TPSA310.66 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 5-6.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid (CID 134482598) is trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid is O=C(OC1(OC2(C(=O)O)C[C@@H](O)C(O)[C@H](O)C2)OC(=O)C2(C[C@@H](O)C(O)[C@H](O)C2)O1)C1(O)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is MKEADDLFNRUURQ-IEYRKJRYSA-N. The full InChI is InChI=1S/C22H32O18/c23-7-1-19(36,2-8(24)13(7)29)17(34)37-22(39-20(16(32)33)3-9(25)14(30)10(26)4-20)38-18(35)21(40-22)5-11(27)15(31)12(28)6-21/h7-15,23-31,36H,1-6H2,(H,32,33)/t7-,8-,9-,10-,11-,12-,13?,14?,15?,19?,20?,21?,22?/m1/s1.
What are the key properties of trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid?
trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 584.48 g/mol, XLogP of -6.35, 5 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-3,4,5-trihydroxy-1-[[(7R,9R)-7,8,9-trihydroxy-4-oxo-2-[(3R,5R)-1,3,4,5-tetrahydroxycyclohexanecarbonyl]oxy-1,3-dioxaspiro[4.5]decan-2-yl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 134482598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).