(2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate

C30H42O6 — CID 23561900

IUPAC(2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCCOC1C1C(=O)OC(=O)C1C1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C
InChIInChI=1S/C30H42O6/c1-14-5-4-6-34-26(14)25-24(28(32)35-29(25)33)23-15(2)21-12-18(23)13-22(21)27(31)36-30(3)19-8-16-7-17(10-19)11-20(30)9-16/h14-26H,4-13H2,1-3H3
InChIKeyOULOYVBLQQIVRT-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.78
Rot. Bonds4

About (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate

(2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 23561900) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID23561900
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name(2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1CCCOC1C1C(=O)OC(=O)C1C1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C
InChIInChI=1S/C30H42O6/c1-14-5-4-6-34-26(14)25-24(28(32)35-29(25)33)23-15(2)21-12-18(23)13-22(21)27(31)36-30(3)19-8-16-7-17(10-19)11-20(30)9-16/h14-26H,4-13H2,1-3H3
InChIKeyOULOYVBLQQIVRT-UHFFFAOYSA-N
XLogP4.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate (CID 23561900) is (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate is CC1CCCOC1C1C(=O)OC(=O)C1C1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C.
What is the InChIKey of (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OULOYVBLQQIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6/c1-14-5-4-6-34-26(14)25-24(28(32)35-29(25)33)23-15(2)21-12-18(23)13-22(21)27(31)36-30(3)19-8-16-7-17(10-19)11-20(30)9-16/h14-26H,4-13H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate?
(2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 498.66 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 6-methyl-5-[4-(3-methyloxan-2-yl)-2,5-dioxooxolan-3-yl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 23561900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).