2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate

C34H41N3O12 — CID 146582336

IUPAC2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate
SMILESO=C(OCCn1c(=O)n(CCOC(=O)C2CC3CC2C2OC32)c(=O)n(CCOC(=O)C2CC3CC2C2OC32)c1=O)C1CC2CC3OC2C3C1
InChIInChI=1S/C34H41N3O12/c38-29(17-7-14-13-23-22(12-17)24(14)47-23)44-4-1-35-32(41)36(2-5-45-30(39)20-10-15-8-18(20)27-25(15)48-27)34(43)37(33(35)42)3-6-46-31(40)21-11-16-9-19(21)28-26(16)49-28/h14-28H,1-13H2
InChIKeyOCXVFPABFUXMQG-UHFFFAOYSA-N
MW683.71 g/mol
LogP-0.54
Rot. Bonds12

About 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate

2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate (PubChem CID 146582336) has the molecular formula C34H41N3O12 and a molecular weight of 683.71 g/mol. Its IUPAC name is 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate.

Molecular Properties

Compound Name2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate
PubChem CID146582336
Molecular FormulaC34H41N3O12
Molecular Weight683.71 g/mol
Exact Mass683.27
IUPAC Name2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate
SMILESO=C(OCCn1c(=O)n(CCOC(=O)C2CC3CC2C2OC32)c(=O)n(CCOC(=O)C2CC3CC2C2OC32)c1=O)C1CC2CC3OC2C3C1
InChIInChI=1S/C34H41N3O12/c38-29(17-7-14-13-23-22(12-17)24(14)47-23)44-4-1-35-32(41)36(2-5-45-30(39)20-10-15-8-18(20)27-25(15)48-27)34(43)37(33(35)42)3-6-46-31(40)21-11-16-9-19(21)28-26(16)49-28/h14-28H,1-13H2
InChIKeyOCXVFPABFUXMQG-UHFFFAOYSA-N
XLogP-0.54
TPSA179.19 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.71
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate with MolForge

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Related Compounds

butyl (1R,2R,4R,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 98156367
(2,5-dioxopyrrol-1-yl)methyl 3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 21305620
2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethanesulfonic acid
CID 129061739
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 163984291
2-[3,5-bis[2-(cyclohex-3-ene-1-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl cyclohex-3-ene-1-carboxylate
CID 163876546
2-(7-oxo-1-bicyclo[2.2.1]heptanyl)ethyl 4-oxatetracyclo[6.2.1.02,7.03,5]undecane-9-carboxylate
CID 102330127
bis[2-(3,5-dihydroxy-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindol-4-yl)ethyl] cyclohexane-1,2-dicarboxylate
CID 54156838
2-morpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 166930158
ethyl 4,4-dimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20525052
2-[3,5-bis[2-(2-bromo-2-methylpropanoyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-bromo-2-methylpropanoate
CID 101380738
2-chloroethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 44518403
2-thiomorpholin-4-ylethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 168743899

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate?
The IUPAC name of 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate (CID 146582336) is 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate.
What is the SMILES notation for 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate?
The canonical SMILES for 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate is O=C(OCCn1c(=O)n(CCOC(=O)C2CC3CC2C2OC32)c(=O)n(CCOC(=O)C2CC3CC2C2OC32)c1=O)C1CC2CC3OC2C3C1.
What is the InChIKey of 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate?
The InChIKey is OCXVFPABFUXMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O12/c38-29(17-7-14-13-23-22(12-17)24(14)47-23)44-4-1-35-32(41)36(2-5-45-30(39)20-10-15-8-18(20)27-25(15)48-27)34(43)37(33(35)42)3-6-46-31(40)21-11-16-9-19(21)28-26(16)49-28/h14-28H,1-13H2.
What are the key properties of 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate?
2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate has a molecular weight of 683.71 g/mol, XLogP of -0.54, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-(3-oxatricyclo[3.2.1.02,4]octane-6-carbonyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 9-oxatricyclo[4.3.0.02,8]nonane-4-carboxylate is sourced from PubChem (CID 146582336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).