2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C30H38O12 — CID 18703948

IUPAC2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5OC(C(OC(=O)CCC(=O)O)C5O2)C4O)C13C(=O)O
InChIInChI=1S/C30H38O12/c1-13(2)18-8-15-9-27(11-31)17-5-4-14(3)16(17)10-28(15,29(18,27)26(36)37)12-38-30-24(35)22-21(23(41-30)25(40-22)42-30)39-20(34)7-6-19(32)33/h8,11,13-17,21-25,35H,4-7,9-10,12H2,1-3H3,(H,32,33)(H,36,37)
InChIKeyGZTAEHNEZRHXEL-UHFFFAOYSA-N
MW590.62 g/mol
LogP1.87
Rot. Bonds10

About 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 18703948) has the molecular formula C30H38O12 and a molecular weight of 590.62 g/mol. Its IUPAC name is 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID18703948
Molecular FormulaC30H38O12
Molecular Weight590.62 g/mol
Exact Mass590.24
IUPAC Name2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5OC(C(OC(=O)CCC(=O)O)C5O2)C4O)C13C(=O)O
InChIInChI=1S/C30H38O12/c1-13(2)18-8-15-9-27(11-31)17-5-4-14(3)16(17)10-28(15,29(18,27)26(36)37)12-38-30-24(35)22-21(23(41-30)25(40-22)42-30)39-20(34)7-6-19(32)33/h8,11,13-17,21-25,35H,4-7,9-10,12H2,1-3H3,(H,32,33)(H,36,37)
InChIKeyGZTAEHNEZRHXEL-UHFFFAOYSA-N
XLogP1.87
TPSA175.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.62
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Related Compounds

9-formyl-2-[[9-hydroxy-8-(3-methylbutanoyloxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15459986
(1R,2S,4R,5R,8R,9S,11R)-2-[[(1R,3S,5R,7S,8S,9S)-8-acetyloxy-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 139584598
(5R)-9-formyl-2-[(9-hydroxy-8-methoxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 10391426
9-formyl-2-[[9-hydroxy-8-(2-phenylacetyl)oxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 18703967
9-formyl-2-[(9-hydroxy-8-propan-2-yloxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl)oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 18703944
9-formyl-2-[[9-hydroxy-8-(1-hydroxypropoxy)-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 18703957
benzhydryl 2-[[8-(3-cyanopropoxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylate
CID 56626734
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-2-(2-methylpropoxymethyl)-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 15458238
2-[[(3aR,4R,6R,7R,7aS)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 18391955
(1R,2S,4R,5R,8R,9S,11R)-2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 57231835
2-(cyclopentylmethoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 23286172
(1R,2S,4R,5R,8R,9R,11R)-9-formyl-5-methyl-13-propan-2-yl-2-(trifluoromethylsulfonyloxymethyl)tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
CID 22082715

Frequently Asked Questions

What is the IUPAC name of 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 18703948) is 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC(C)C1=CC2CC3(C=O)C4CCC(C)C4CC2(COC24OC5OC(C(OC(=O)CCC(=O)O)C5O2)C4O)C13C(=O)O.
What is the InChIKey of 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is GZTAEHNEZRHXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O12/c1-13(2)18-8-15-9-27(11-31)17-5-4-14(3)16(17)10-28(15,29(18,27)26(36)37)12-38-30-24(35)22-21(23(41-30)25(40-22)42-30)39-20(34)7-6-19(32)33/h8,11,13-17,21-25,35H,4-7,9-10,12H2,1-3H3,(H,32,33)(H,36,37).
What are the key properties of 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 590.62 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(3-carboxypropanoyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.03,7]nonan-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 18703948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).