(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C35H58O2 — CID 20681934

IUPAC(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C)(C(=O)OC1(C)C(C)(C)C2(C)C(C)(C)C(C)(C)C1(C)C2(C)C)C3C
InChIInChI=1S/C35H58O2/c1-18-19(2)22-16-21(18)25-23-17-24(26(22)25)32(12,20(23)3)27(36)37-35(15)31(10,11)33(13)28(4,5)29(6,7)34(35,14)30(33,8)9/h18-26H,16-17H2,1-15H3
InChIKeyKFINTUCANUQBDY-UHFFFAOYSA-N
MW510.85 g/mol
LogP8.88
Rot. Bonds2

About (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 20681934) has the molecular formula C35H58O2 and a molecular weight of 510.85 g/mol. Its IUPAC name is (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID20681934
Molecular FormulaC35H58O2
Molecular Weight510.85 g/mol
Exact Mass510.44
IUPAC Name(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C)(C(=O)OC1(C)C(C)(C)C2(C)C(C)(C)C(C)(C)C1(C)C2(C)C)C3C
InChIInChI=1S/C35H58O2/c1-18-19(2)22-16-21(18)25-23-17-24(26(22)25)32(12,20(23)3)27(36)37-35(15)31(10,11)33(13)28(4,5)29(6,7)34(35,14)30(33,8)9/h18-26H,16-17H2,1-15H3
InChIKeyKFINTUCANUQBDY-UHFFFAOYSA-N
XLogP8.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.85
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 20681934) is (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C21)C(C)(C(=O)OC1(C)C(C)(C)C2(C)C(C)(C)C(C)(C)C1(C)C2(C)C)C3C.
What is the InChIKey of (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is KFINTUCANUQBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58O2/c1-18-19(2)22-16-21(18)25-23-17-24(26(22)25)32(12,20(23)3)27(36)37-35(15)31(10,11)33(13)28(4,5)29(6,7)34(35,14)30(33,8)9/h18-26H,16-17H2,1-15H3.
What are the key properties of (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 510.85 g/mol, XLogP of 8.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,3,3,4,5,5,6,6,7,7-undecamethyl-2-bicyclo[2.2.1]heptanyl) 4,5,9,10-tetramethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 20681934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).