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

C29H40O10 — CID 18703957

IUPAC9-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
SMILESCCC(O)OC1C2OC3(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O
InChIInChI=1S/C29H40O10/c1-5-19(31)36-20-21-23(32)29(38-22(20)24(37-21)39-29)35-12-27-10-16-14(4)6-7-17(16)26(11-30)9-15(27)8-18(13(2)3)28(26,27)25(33)34/h8,11,13-17,19-24,31-32H,5-7,9-10,12H2,1-4H3,(H,33,34)
InChIKeyINIQYVUQTLANSB-UHFFFAOYSA-N
MW548.63 g/mol
LogP2.21
Rot. Bonds9

About 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

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 (PubChem CID 18703957) has the molecular formula C29H40O10 and a molecular weight of 548.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID18703957
Molecular FormulaC29H40O10
Molecular Weight548.63 g/mol
Exact Mass548.26
IUPAC Name9-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
SMILESCCC(O)OC1C2OC3(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O
InChIInChI=1S/C29H40O10/c1-5-19(31)36-20-21-23(32)29(38-22(20)24(37-21)39-29)35-12-27-10-16-14(4)6-7-17(16)26(11-30)9-15(27)8-18(13(2)3)28(26,27)25(33)34/h8,11,13-17,19-24,31-32H,5-7,9-10,12H2,1-4H3,(H,33,34)
InChIKeyINIQYVUQTLANSB-UHFFFAOYSA-N
XLogP2.21
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(O)OC1C2OC3(OCC45CC6C(C)CCC6C6(C=O)CC4C=C(C(C)C)C65C(=O)O)OC2OC1C3O.
What is the InChIKey of 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?
The InChIKey is INIQYVUQTLANSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O10/c1-5-19(31)36-20-21-23(32)29(38-22(20)24(37-21)39-29)35-12-27-10-16-14(4)6-7-17(16)26(11-30)9-15(27)8-18(13(2)3)28(26,27)25(33)34/h8,11,13-17,19-24,31-32H,5-7,9-10,12H2,1-4H3,(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 548.63 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18703957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).