(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate

C31H42O5 — CID 21136877

IUPAC(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C2C(C)C4CC2C2C(=O)OC(=O)C42)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H42O5/c1-4-31(18-6-15-5-16(8-18)9-19(31)7-15)36-28(32)22-11-17-10-21(22)24(13(17)2)25-14(3)20-12-23(25)27-26(20)29(33)35-30(27)34/h13-27H,4-12H2,1-3H3
InChIKeyVKUSUHLFVVEVOP-UHFFFAOYSA-N
MW494.67 g/mol
LogP5.26
Rot. Bonds4

About (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate

(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21136877) has the molecular formula C31H42O5 and a molecular weight of 494.67 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID21136877
Molecular FormulaC31H42O5
Molecular Weight494.67 g/mol
Exact Mass494.30
IUPAC Name(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C(C2C(C)C4CC2C2C(=O)OC(=O)C42)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C31H42O5/c1-4-31(18-6-15-5-16(8-18)9-19(31)7-15)36-28(32)22-11-17-10-21(22)24(13(17)2)25-14(3)20-12-23(25)27-26(20)29(33)35-30(27)34/h13-27H,4-12H2,1-3H3
InChIKeyVKUSUHLFVVEVOP-UHFFFAOYSA-N
XLogP5.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21136877) is (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is CCC1(OC(=O)C2CC3CC2C(C2C(C)C4CC2C2C(=O)OC(=O)C42)C3C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VKUSUHLFVVEVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O5/c1-4-31(18-6-15-5-16(8-18)9-19(31)7-15)36-28(32)22-11-17-10-21(22)24(13(17)2)25-14(3)20-12-23(25)27-26(20)29(33)35-30(27)34/h13-27H,4-12H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
(2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 494.67 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21136877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).