4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate

C30H44O12 — CID 23599943

IUPAC4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate
SMILESCC(C)(C)OC(=O)COC(=O)CCC(=O)OC1CC2C3CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)C(C3)C2C1
InChIInChI=1S/C30H44O12/c1-29(2,3)41-27(35)15-37-23(31)7-9-25(33)39-18-13-19-17-11-21(20(19)14-18)22(12-17)40-26(34)10-8-24(32)38-16-28(36)42-30(4,5)6/h17-22H,7-16H2,1-6H3
InChIKeyOEOQPSQZQPRBCC-UHFFFAOYSA-N
MW596.67 g/mol
LogP3.21
Rot. Bonds12

About 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate

4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate (PubChem CID 23599943) has the molecular formula C30H44O12 and a molecular weight of 596.67 g/mol. Its IUPAC name is 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate.

Molecular Properties

Compound Name4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate
PubChem CID23599943
Molecular FormulaC30H44O12
Molecular Weight596.67 g/mol
Exact Mass596.28
IUPAC Name4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate
SMILESCC(C)(C)OC(=O)COC(=O)CCC(=O)OC1CC2C3CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)C(C3)C2C1
InChIInChI=1S/C30H44O12/c1-29(2,3)41-27(35)15-37-23(31)7-9-25(33)39-18-13-19-17-11-21(20(19)14-18)22(12-17)40-26(34)10-8-24(32)38-16-28(36)42-30(4,5)6/h17-22H,7-16H2,1-6H3
InChIKeyOEOQPSQZQPRBCC-UHFFFAOYSA-N
XLogP3.21
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?
The IUPAC name of 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate (CID 23599943) is 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate.
What is the SMILES notation for 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?
The canonical SMILES for 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate is CC(C)(C)OC(=O)COC(=O)CCC(=O)OC1CC2C3CC(OC(=O)CCC(=O)OCC(=O)OC(C)(C)C)C(C3)C2C1.
What is the InChIKey of 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?
The InChIKey is OEOQPSQZQPRBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O12/c1-29(2,3)41-27(35)15-37-23(31)7-9-25(33)39-18-13-19-17-11-21(20(19)14-18)22(12-17)40-26(34)10-8-24(32)38-16-28(36)42-30(4,5)6/h17-22H,7-16H2,1-6H3.
What are the key properties of 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate?
4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate has a molecular weight of 596.67 g/mol, XLogP of 3.21, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[8-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxobutanoyl]oxy-4-tricyclo[5.2.1.02,6]decanyl] 1-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] butanedioate is sourced from PubChem (CID 23599943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).