[2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate

C30H44O9 — CID 163669146

IUPAC[2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate
SMILESCCC(COC(=O)C1CC2CC1OC2C)(COC(=O)C1CC2CC1OC2C)COC(=O)C1CC2C[C@@H]1OC2C
InChIInChI=1S/C30H44O9/c1-5-30(12-34-27(31)21-6-18-9-24(21)37-15(18)2,13-35-28(32)22-7-19-10-25(22)38-16(19)3)14-36-29(33)23-8-20-11-26(23)39-17(20)4/h15-26H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,30?/m0/s1
InChIKeyJAZVIXIEMNETCJ-NKDOPGPVSA-N
MW548.67 g/mol
LogP3.45
Rot. Bonds10

About [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate

[2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate (PubChem CID 163669146) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate
PubChem CID163669146
Molecular FormulaC30H44O9
Molecular Weight548.67 g/mol
Exact Mass548.30
IUPAC Name[2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate
SMILESCCC(COC(=O)C1CC2CC1OC2C)(COC(=O)C1CC2CC1OC2C)COC(=O)C1CC2C[C@@H]1OC2C
InChIInChI=1S/C30H44O9/c1-5-30(12-34-27(31)21-6-18-9-24(21)37-15(18)2,13-35-28(32)22-7-19-10-25(22)38-16(19)3)14-36-29(33)23-8-20-11-26(23)39-17(20)4/h15-26H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,30?/m0/s1
InChIKeyJAZVIXIEMNETCJ-NKDOPGPVSA-N
XLogP3.45
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate with MolForge

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Related Compounds

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CID 88923468
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
[2-(acetyloxymethyl)-2-(cyclohexanecarbonyloxymethyl)butyl] cyclohexanecarboxylate
CID 20870650
cis-(1R,2S)-2-[2-[[(1R,2S)-2-carboxycyclohexanecarbonyl]oxymethyl]-2-[[2-[[(1R,2S)-2-formyloxycyclohexanecarbonyl]oxymethyl]-2-[[(1S,2R)-2-formyloxycyclohexanecarbonyl]oxymethyl]butoxy]methyl]butoxy]carbonylcyclohexane-1-carboxylic acid
CID 167364137
bis[2,2-bis(prop-2-enoyloxymethyl)butyl] cyclohexane-1,4-dicarboxylate
CID 170682343
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CID 20841611
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CID 101339914
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
bis(2,2-dimethylpropyl) 7,8-dioxabicyclo[4.2.0]octane-2,3-dicarboxylate
CID 139914231
[2-(cyclopentanecarbonyloxymethyl)-2-(formyloxymethyl)butyl] cyclopentanecarboxylate
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ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate?
The IUPAC name of [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate (CID 163669146) is [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate.
What is the SMILES notation for [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate?
The canonical SMILES for [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate is CCC(COC(=O)C1CC2CC1OC2C)(COC(=O)C1CC2CC1OC2C)COC(=O)C1CC2C[C@@H]1OC2C.
What is the InChIKey of [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate?
The InChIKey is JAZVIXIEMNETCJ-NKDOPGPVSA-N. The full InChI is InChI=1S/C30H44O9/c1-5-30(12-34-27(31)21-6-18-9-24(21)37-15(18)2,13-35-28(32)22-7-19-10-25(22)38-16(19)3)14-36-29(33)23-8-20-11-26(23)39-17(20)4/h15-26H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24-,25?,26?,30?/m0/s1.
What are the key properties of [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate?
[2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate has a molecular weight of 548.67 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl]oxymethyl]-2-[(3-methyl-2-oxabicyclo[2.2.1]heptane-6-carbonyl)oxymethyl]butyl] 3-methyl-2-oxabicyclo[2.2.1]heptane-6-carboxylate is sourced from PubChem (CID 163669146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).