3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate

C27H42O8 — CID 20754317

IUPAC3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(CC(C)C(=O)OCCOC)C(=O)OC1CC2CC1C1C3CC(O)C(C3)C21)C(=O)OC
InChIInChI=1S/C27H42O8/c1-5-15(26(30)33-4)9-18(8-14(2)25(29)34-7-6-32-3)27(31)35-22-13-17-11-20(22)24-16-10-19(23(17)24)21(28)12-16/h14-24,28H,5-13H2,1-4H3
InChIKeyFHGHWBWGAHXPOE-UHFFFAOYSA-N
MW494.63 g/mol
LogP2.99
Rot. Bonds12

About 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate

3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate (PubChem CID 20754317) has the molecular formula C27H42O8 and a molecular weight of 494.63 g/mol. Its IUPAC name is 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate
PubChem CID20754317
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(CC(C)C(=O)OCCOC)C(=O)OC1CC2CC1C1C3CC(O)C(C3)C21)C(=O)OC
InChIInChI=1S/C27H42O8/c1-5-15(26(30)33-4)9-18(8-14(2)25(29)34-7-6-32-3)27(31)35-22-13-17-11-20(22)24-16-10-19(23(17)24)21(28)12-16/h14-24,28H,5-13H2,1-4H3
InChIKeyFHGHWBWGAHXPOE-UHFFFAOYSA-N
XLogP2.99
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate (CID 20754317) is 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate is CCC(CC(CC(C)C(=O)OCCOC)C(=O)OC1CC2CC1C1C3CC(O)C(C3)C21)C(=O)OC.
What is the InChIKey of 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate?
The InChIKey is FHGHWBWGAHXPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O8/c1-5-15(26(30)33-4)9-18(8-14(2)25(29)34-7-6-32-3)27(31)35-22-13-17-11-20(22)24-16-10-19(23(17)24)21(28)12-16/h14-24,28H,5-13H2,1-4H3.
What are the key properties of 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate?
3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate has a molecular weight of 494.63 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 1-O-(2-methoxyethyl) 5-O-methyl 1-methylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 20754317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).