2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid

C44H68O13 — CID 5353844

IUPAC2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid
SMILESC=C1C(O)C2OC3(CCC(/C=C/C(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C
InChIInChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+
InChIKeyQNDVLZJODHBUFM-MDZDMXLPSA-N
MW805.01 g/mol
LogP5.21
Rot. Bonds10

About 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid

2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid (PubChem CID 5353844) has the molecular formula C44H68O13 and a molecular weight of 805.01 g/mol. Its IUPAC name is 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid
PubChem CID5353844
Molecular FormulaC44H68O13
Molecular Weight805.01 g/mol
Exact Mass804.47
IUPAC Name2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid
SMILESC=C1C(O)C2OC3(CCC(/C=C/C(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C
InChIInChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+
InChIKeyQNDVLZJODHBUFM-MDZDMXLPSA-N
XLogP5.21
TPSA182.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.01
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid (CID 5353844) is 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid is C=C1C(O)C2OC3(CCC(/C=C/C(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C.
What is the InChIKey of 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid?
The InChIKey is QNDVLZJODHBUFM-MDZDMXLPSA-N. The full InChI is InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+.
What are the key properties of 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid?
2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid has a molecular weight of 805.01 g/mol, XLogP of 5.21, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid is sourced from PubChem (CID 5353844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).