3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid

C41H58O11 — CID 170151713

IUPAC3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid
SMILESC=C(C)C(=O)OC1CC2CC(C)CC(C(=O)OCC3OC(C4CC5CCCC(C(=O)O)(C5)C4)OC3COC(=O)C34CC5CC(CC(O)(C5)C3)C4)(C2)C1
InChIInChI=1S/C41H58O11/c1-23(2)33(42)50-30-10-26-7-24(3)11-39(13-26,19-30)36(45)48-20-31-32(21-49-37(46)40-14-27-8-28(15-40)17-41(47,16-27)22-40)52-34(51-31)29-9-25-5-4-6-38(12-25,18-29)35(43)44/h24-32,34,47H,1,4-22H2,2-3H3,(H,43,44)
InChIKeyGPXMONZUVQSVKV-UHFFFAOYSA-N
MW726.90 g/mol
LogP5.89
Rot. Bonds10

About 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid

3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid (PubChem CID 170151713) has the molecular formula C41H58O11 and a molecular weight of 726.90 g/mol. Its IUPAC name is 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid
PubChem CID170151713
Molecular FormulaC41H58O11
Molecular Weight726.90 g/mol
Exact Mass726.40
IUPAC Name3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid
SMILESC=C(C)C(=O)OC1CC2CC(C)CC(C(=O)OCC3OC(C4CC5CCCC(C(=O)O)(C5)C4)OC3COC(=O)C34CC5CC(CC(O)(C5)C3)C4)(C2)C1
InChIInChI=1S/C41H58O11/c1-23(2)33(42)50-30-10-26-7-24(3)11-39(13-26,19-30)36(45)48-20-31-32(21-49-37(46)40-14-27-8-28(15-40)17-41(47,16-27)22-40)52-34(51-31)29-9-25-5-4-6-38(12-25,18-29)35(43)44/h24-32,34,47H,1,4-22H2,2-3H3,(H,43,44)
InChIKeyGPXMONZUVQSVKV-UHFFFAOYSA-N
XLogP5.89
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid?
The IUPAC name of 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid (CID 170151713) is 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid?
The canonical SMILES for 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid is C=C(C)C(=O)OC1CC2CC(C)CC(C(=O)OCC3OC(C4CC5CCCC(C(=O)O)(C5)C4)OC3COC(=O)C34CC5CC(CC(O)(C5)C3)C4)(C2)C1.
What is the InChIKey of 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid?
The InChIKey is GPXMONZUVQSVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58O11/c1-23(2)33(42)50-30-10-26-7-24(3)11-39(13-26,19-30)36(45)48-20-31-32(21-49-37(46)40-14-27-8-28(15-40)17-41(47,16-27)22-40)52-34(51-31)29-9-25-5-4-6-38(12-25,18-29)35(43)44/h24-32,34,47H,1,4-22H2,2-3H3,(H,43,44).
What are the key properties of 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid?
3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid has a molecular weight of 726.90 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]-5-[[3-methyl-7-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxymethyl]-1,3-dioxolan-2-yl]bicyclo[3.3.1]nonane-1-carboxylic acid is sourced from PubChem (CID 170151713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).