(2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate

C35H50O3 — CID 70933072

IUPAC(2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
SMILESCCC1OC(CC)C2C3CC(C12)C1C2CC(C4C5CC(CC5C(=O)OC5(C)C6CC7CC(C6)CC5C7)C24)C31
InChIInChI=1S/C35H50O3/c1-4-26-32-24-14-25(33(32)27(5-2)37-26)31-23-13-22(30(24)31)28-17-11-20(29(23)28)21(12-17)34(36)38-35(3)18-7-15-6-16(9-18)10-19(35)8-15/h15-33H,4-14H2,1-3H3
InChIKeyURSMEMGQPQQRFW-UHFFFAOYSA-N
MW518.78 g/mol
LogP6.98
Rot. Bonds4

About (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate

(2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate (PubChem CID 70933072) has the molecular formula C35H50O3 and a molecular weight of 518.78 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
PubChem CID70933072
Molecular FormulaC35H50O3
Molecular Weight518.78 g/mol
Exact Mass518.38
IUPAC Name(2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
SMILESCCC1OC(CC)C2C3CC(C12)C1C2CC(C4C5CC(CC5C(=O)OC5(C)C6CC7CC(C6)CC5C7)C24)C31
InChIInChI=1S/C35H50O3/c1-4-26-32-24-14-25(33(32)27(5-2)37-26)31-23-13-22(30(24)31)28-17-11-20(29(23)28)21(12-17)34(36)38-35(3)18-7-15-6-16(9-18)10-19(35)8-15/h15-33H,4-14H2,1-3H3
InChIKeyURSMEMGQPQQRFW-UHFFFAOYSA-N
XLogP6.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.78
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate (CID 70933072) is (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate is CCC1OC(CC)C2C3CC(C12)C1C2CC(C4C5CC(CC5C(=O)OC5(C)C6CC7CC(C6)CC5C7)C24)C31.
What is the InChIKey of (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate?
The InChIKey is URSMEMGQPQQRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O3/c1-4-26-32-24-14-25(33(32)27(5-2)37-26)31-23-13-22(30(24)31)28-17-11-20(29(23)28)21(12-17)34(36)38-35(3)18-7-15-6-16(9-18)10-19(35)8-15/h15-33H,4-14H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate?
(2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate has a molecular weight of 518.78 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate is sourced from PubChem (CID 70933072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).