(3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C27H38O4 — CID 22974421

IUPAC(3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C12CC3CC(CC(OC(=O)C4CC5CC4C4C6CC(C(C)C6C)C54)(C3)C1)C2
InChIInChI=1S/C27H38O4/c1-13-14(2)19-7-18(13)22-17-5-20(23(19)22)21(6-17)24(28)31-27-10-15-4-16(11-27)9-26(8-15,12-27)25(29)30-3/h13-23H,4-12H2,1-3H3
InChIKeyPQJRSILLWAKEDQ-UHFFFAOYSA-N
MW426.60 g/mol
LogP4.85
Rot. Bonds3

About (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 22974421) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID22974421
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name(3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C12CC3CC(CC(OC(=O)C4CC5CC4C4C6CC(C(C)C6C)C54)(C3)C1)C2
InChIInChI=1S/C27H38O4/c1-13-14(2)19-7-18(13)22-17-5-20(23(19)22)21(6-17)24(28)31-27-10-15-4-16(11-27)9-26(8-15,12-27)25(29)30-3/h13-23H,4-12H2,1-3H3
InChIKeyPQJRSILLWAKEDQ-UHFFFAOYSA-N
XLogP4.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 22974421) is (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is COC(=O)C12CC3CC(CC(OC(=O)C4CC5CC4C4C6CC(C(C)C6C)C54)(C3)C1)C2.
What is the InChIKey of (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is PQJRSILLWAKEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O4/c1-13-14(2)19-7-18(13)22-17-5-20(23(19)22)21(6-17)24(28)31-27-10-15-4-16(11-27)9-26(8-15,12-27)25(29)30-3/h13-23H,4-12H2,1-3H3.
What are the key properties of (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonyl-1-adamantyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 22974421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).